Program PWSCF v.5.1.1 starts on 16Jul2015 at 14:26: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 22 8 974 291 66 Max 50 23 9 977 303 68 Sum 1577 713 269 31201 9473 2149 bravais-lattice index = 14 lattice parameter (alat) = 6.9389 a.u. unit-cell volume = 217.6802 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.938928 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.593462 celldm(5)= -0.538951 celldm(6)= 0.132412 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.132412 0.991195 0.000000 ) a(3) = ( -0.538951 -0.526736 0.657329 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.133589 0.712862 ) b(2) = ( 0.000000 1.008884 0.808447 ) b(3) = ( 0.000000 0.000000 1.521308 ) PseudoPot. # 1 for Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) O 6.00 15.99940 O( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 324 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1521308), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.3042617), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.4563925), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.6085234), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.7606542), wk = 0.0015625 k( 7) = ( 0.0000000 0.1261104 0.1010559), wk = 0.0031250 k( 8) = ( 0.0000000 0.1261104 0.2531867), wk = 0.0031250 k( 9) = ( 0.0000000 0.1261104 0.4053176), wk = 0.0031250 k( 10) = ( 0.0000000 0.1261104 0.5574484), wk = 0.0031250 k( 11) = ( 0.0000000 0.1261104 0.7095792), wk = 0.0031250 k( 12) = ( 0.0000000 0.1261104 -0.6595984), wk = 0.0031250 k( 13) = ( 0.0000000 0.1261104 -0.5074675), wk = 0.0031250 k( 14) = ( 0.0000000 0.1261104 -0.3553367), wk = 0.0031250 k( 15) = ( 0.0000000 0.1261104 -0.2032058), wk = 0.0031250 k( 16) = ( 0.0000000 0.1261104 -0.0510750), wk = 0.0031250 k( 17) = ( 0.0000000 0.2522209 0.2021117), wk = 0.0031250 k( 18) = ( 0.0000000 0.2522209 0.3542426), wk = 0.0031250 k( 19) = ( 0.0000000 0.2522209 0.5063734), wk = 0.0031250 k( 20) = ( 0.0000000 0.2522209 0.6585043), wk = 0.0031250 k( 21) = ( 0.0000000 0.2522209 0.8106351), wk = 0.0031250 k( 22) = ( 0.0000000 0.2522209 -0.5585425), wk = 0.0031250 k( 23) = ( 0.0000000 0.2522209 -0.4064117), wk = 0.0031250 k( 24) = ( 0.0000000 0.2522209 -0.2542808), wk = 0.0031250 k( 25) = ( 0.0000000 0.2522209 -0.1021500), wk = 0.0031250 k( 26) = ( 0.0000000 0.2522209 0.0499809), wk = 0.0031250 k( 27) = ( 0.0000000 0.3783313 0.3031676), wk = 0.0031250 k( 28) = ( 0.0000000 0.3783313 0.4552984), wk = 0.0031250 k( 29) = ( 0.0000000 0.3783313 0.6074293), wk = 0.0031250 k( 30) = ( 0.0000000 0.3783313 0.7595601), wk = 0.0031250 k( 31) = ( 0.0000000 0.3783313 0.9116910), wk = 0.0031250 k( 32) = ( 0.0000000 0.3783313 -0.4574867), wk = 0.0031250 k( 33) = ( 0.0000000 0.3783313 -0.3053558), wk = 0.0031250 k( 34) = ( 0.0000000 0.3783313 -0.1532250), wk = 0.0031250 k( 35) = ( 0.0000000 0.3783313 -0.0010941), wk = 0.0031250 k( 36) = ( 0.0000000 0.3783313 0.1510367), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5044418 -0.4042234), wk = 0.0015625 k( 38) = ( 0.0000000 -0.5044418 -0.2520926), wk = 0.0031250 k( 39) = ( 0.0000000 -0.5044418 -0.0999617), wk = 0.0031250 k( 40) = ( 0.0000000 -0.5044418 0.0521691), wk = 0.0031250 k( 41) = ( 0.0000000 -0.5044418 0.2043000), wk = 0.0031250 k( 42) = ( 0.0000000 -0.5044418 -1.1648777), wk = 0.0015625 k( 43) = ( 0.1250000 -0.0166986 0.0891077), wk = 0.0031250 k( 44) = ( 0.1250000 -0.0166986 0.2412385), wk = 0.0031250 k( 45) = ( 0.1250000 -0.0166986 0.3933694), wk = 0.0031250 k( 46) = ( 0.1250000 -0.0166986 0.5455002), wk = 0.0031250 k( 47) = ( 0.1250000 -0.0166986 0.6976311), wk = 0.0031250 k( 48) = ( 0.1250000 -0.0166986 -0.6715465), wk = 0.0031250 k( 49) = ( 0.1250000 -0.0166986 -0.5194157), wk = 0.0031250 k( 50) = ( 0.1250000 -0.0166986 -0.3672848), wk = 0.0031250 k( 51) = ( 0.1250000 -0.0166986 -0.2151540), wk = 0.0031250 k( 52) = ( 0.1250000 -0.0166986 -0.0630231), wk = 0.0031250 k( 53) = ( 0.1250000 0.1094118 0.1901636), wk = 0.0031250 k( 54) = ( 0.1250000 0.1094118 0.3422944), wk = 0.0031250 k( 55) = ( 0.1250000 0.1094118 0.4944253), wk = 0.0031250 k( 56) = ( 0.1250000 0.1094118 0.6465561), wk = 0.0031250 k( 57) = ( 0.1250000 0.1094118 0.7986869), wk = 0.0031250 k( 58) = ( 0.1250000 0.1094118 -0.5704907), wk = 0.0031250 k( 59) = ( 0.1250000 0.1094118 -0.4183598), wk = 0.0031250 k( 60) = ( 0.1250000 0.1094118 -0.2662290), wk = 0.0031250 k( 61) = ( 0.1250000 0.1094118 -0.1140981), wk = 0.0031250 k( 62) = ( 0.1250000 0.1094118 0.0380327), wk = 0.0031250 k( 63) = ( 0.1250000 0.2355223 0.2912194), wk = 0.0031250 k( 64) = ( 0.1250000 0.2355223 0.4433503), wk = 0.0031250 k( 65) = ( 0.1250000 0.2355223 0.5954811), wk = 0.0031250 k( 66) = ( 0.1250000 0.2355223 0.7476120), wk = 0.0031250 k( 67) = ( 0.1250000 0.2355223 0.8997428), wk = 0.0031250 k( 68) = ( 0.1250000 0.2355223 -0.4694348), wk = 0.0031250 k( 69) = ( 0.1250000 0.2355223 -0.3173040), wk = 0.0031250 k( 70) = ( 0.1250000 0.2355223 -0.1651731), wk = 0.0031250 k( 71) = ( 0.1250000 0.2355223 -0.0130423), wk = 0.0031250 k( 72) = ( 0.1250000 0.2355223 0.1390886), wk = 0.0031250 k( 73) = ( 0.1250000 0.3616327 0.3922753), wk = 0.0031250 k( 74) = ( 0.1250000 0.3616327 0.5444061), wk = 0.0031250 k( 75) = ( 0.1250000 0.3616327 0.6965370), wk = 0.0031250 k( 76) = ( 0.1250000 0.3616327 0.8486678), wk = 0.0031250 k( 77) = ( 0.1250000 0.3616327 1.0007987), wk = 0.0031250 k( 78) = ( 0.1250000 0.3616327 -0.3683790), wk = 0.0031250 k( 79) = ( 0.1250000 0.3616327 -0.2162481), wk = 0.0031250 k( 80) = ( 0.1250000 0.3616327 -0.0641173), wk = 0.0031250 k( 81) = ( 0.1250000 0.3616327 0.0880136), wk = 0.0031250 k( 82) = ( 0.1250000 0.3616327 0.2401444), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5211404 -0.3151157), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5211404 -0.1629849), wk = 0.0031250 k( 85) = ( 0.1250000 -0.5211404 -0.0108540), wk = 0.0031250 k( 86) = ( 0.1250000 -0.5211404 0.1412768), wk = 0.0031250 k( 87) = ( 0.1250000 -0.5211404 0.2934077), wk = 0.0031250 k( 88) = ( 0.1250000 -0.5211404 -1.0757700), wk = 0.0031250 k( 89) = ( 0.1250000 -0.5211404 -0.9236391), wk = 0.0031250 k( 90) = ( 0.1250000 -0.5211404 -0.7715083), wk = 0.0031250 k( 91) = ( 0.1250000 -0.5211404 -0.6193774), wk = 0.0031250 k( 92) = ( 0.1250000 -0.5211404 -0.4672466), wk = 0.0031250 k( 93) = ( 0.1250000 -0.3950299 -0.2140599), wk = 0.0031250 k( 94) = ( 0.1250000 -0.3950299 -0.0619290), wk = 0.0031250 k( 95) = ( 0.1250000 -0.3950299 0.0902018), wk = 0.0031250 k( 96) = ( 0.1250000 -0.3950299 0.2423327), wk = 0.0031250 k( 97) = ( 0.1250000 -0.3950299 0.3944635), wk = 0.0031250 k( 98) = ( 0.1250000 -0.3950299 -0.9747141), wk = 0.0031250 k( 99) = ( 0.1250000 -0.3950299 -0.8225833), wk = 0.0031250 k( 100) = ( 0.1250000 -0.3950299 -0.6704524), wk = 0.0031250 k( 101) = ( 0.1250000 -0.3950299 -0.5183216), wk = 0.0031250 k( 102) = ( 0.1250000 -0.3950299 -0.3661907), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2689195 -0.1130040), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2689195 0.0391268), wk = 0.0031250 k( 105) = ( 0.1250000 -0.2689195 0.1912577), wk = 0.0031250 k( 106) = ( 0.1250000 -0.2689195 0.3433885), wk = 0.0031250 k( 107) = ( 0.1250000 -0.2689195 0.4955194), wk = 0.0031250 k( 108) = ( 0.1250000 -0.2689195 -0.8736582), wk = 0.0031250 k( 109) = ( 0.1250000 -0.2689195 -0.7215274), wk = 0.0031250 k( 110) = ( 0.1250000 -0.2689195 -0.5693966), wk = 0.0031250 k( 111) = ( 0.1250000 -0.2689195 -0.4172657), wk = 0.0031250 k( 112) = ( 0.1250000 -0.2689195 -0.2651349), wk = 0.0031250 k( 113) = ( 0.1250000 -0.1428090 -0.0119482), wk = 0.0031250 k( 114) = ( 0.1250000 -0.1428090 0.1401827), wk = 0.0031250 k( 115) = ( 0.1250000 -0.1428090 0.2923135), wk = 0.0031250 k( 116) = ( 0.1250000 -0.1428090 0.4444444), wk = 0.0031250 k( 117) = ( 0.1250000 -0.1428090 0.5965752), wk = 0.0031250 k( 118) = ( 0.1250000 -0.1428090 -0.7726024), wk = 0.0031250 k( 119) = ( 0.1250000 -0.1428090 -0.6204715), wk = 0.0031250 k( 120) = ( 0.1250000 -0.1428090 -0.4683407), wk = 0.0031250 k( 121) = ( 0.1250000 -0.1428090 -0.3162099), wk = 0.0031250 k( 122) = ( 0.1250000 -0.1428090 -0.1640790), wk = 0.0031250 k( 123) = ( 0.2500000 -0.0333972 0.1782154), wk = 0.0031250 k( 124) = ( 0.2500000 -0.0333972 0.3303462), wk = 0.0031250 k( 125) = ( 0.2500000 -0.0333972 0.4824771), wk = 0.0031250 k( 126) = ( 0.2500000 -0.0333972 0.6346079), wk = 0.0031250 k( 127) = ( 0.2500000 -0.0333972 0.7867388), wk = 0.0031250 k( 128) = ( 0.2500000 -0.0333972 -0.5824388), wk = 0.0031250 k( 129) = ( 0.2500000 -0.0333972 -0.4303080), wk = 0.0031250 k( 130) = ( 0.2500000 -0.0333972 -0.2781771), wk = 0.0031250 k( 131) = ( 0.2500000 -0.0333972 -0.1260463), wk = 0.0031250 k( 132) = ( 0.2500000 -0.0333972 0.0260846), wk = 0.0031250 k( 133) = ( 0.2500000 0.0927133 0.2792713), wk = 0.0031250 k( 134) = ( 0.2500000 0.0927133 0.4314021), wk = 0.0031250 k( 135) = ( 0.2500000 0.0927133 0.5835330), wk = 0.0031250 k( 136) = ( 0.2500000 0.0927133 0.7356638), wk = 0.0031250 k( 137) = ( 0.2500000 0.0927133 0.8877946), wk = 0.0031250 k( 138) = ( 0.2500000 0.0927133 -0.4813830), wk = 0.0031250 k( 139) = ( 0.2500000 0.0927133 -0.3292521), wk = 0.0031250 k( 140) = ( 0.2500000 0.0927133 -0.1771213), wk = 0.0031250 k( 141) = ( 0.2500000 0.0927133 -0.0249904), wk = 0.0031250 k( 142) = ( 0.2500000 0.0927133 0.1271404), wk = 0.0031250 k( 143) = ( 0.2500000 0.2188237 0.3803271), wk = 0.0031250 k( 144) = ( 0.2500000 0.2188237 0.5324580), wk = 0.0031250 k( 145) = ( 0.2500000 0.2188237 0.6845888), wk = 0.0031250 k( 146) = ( 0.2500000 0.2188237 0.8367197), wk = 0.0031250 k( 147) = ( 0.2500000 0.2188237 0.9888505), wk = 0.0031250 k( 148) = ( 0.2500000 0.2188237 -0.3803271), wk = 0.0031250 k( 149) = ( 0.2500000 0.2188237 -0.2281963), wk = 0.0031250 k( 150) = ( 0.2500000 0.2188237 -0.0760654), wk = 0.0031250 k( 151) = ( 0.2500000 0.2188237 0.0760654), wk = 0.0031250 k( 152) = ( 0.2500000 0.2188237 0.2281963), wk = 0.0031250 k( 153) = ( 0.2500000 0.3449341 0.4813830), wk = 0.0031250 k( 154) = ( 0.2500000 0.3449341 0.6335138), wk = 0.0031250 k( 155) = ( 0.2500000 0.3449341 0.7856447), wk = 0.0031250 k( 156) = ( 0.2500000 0.3449341 0.9377755), wk = 0.0031250 k( 157) = ( 0.2500000 0.3449341 1.0899064), wk = 0.0031250 k( 158) = ( 0.2500000 0.3449341 -0.2792713), wk = 0.0031250 k( 159) = ( 0.2500000 0.3449341 -0.1271404), wk = 0.0031250 k( 160) = ( 0.2500000 0.3449341 0.0249904), wk = 0.0031250 k( 161) = ( 0.2500000 0.3449341 0.1771213), wk = 0.0031250 k( 162) = ( 0.2500000 0.3449341 0.3292521), wk = 0.0031250 k( 163) = ( 0.2500000 -0.5378389 -0.2260080), wk = 0.0031250 k( 164) = ( 0.2500000 -0.5378389 -0.0738772), wk = 0.0031250 k( 165) = ( 0.2500000 -0.5378389 0.0782537), wk = 0.0031250 k( 166) = ( 0.2500000 -0.5378389 0.2303845), wk = 0.0031250 k( 167) = ( 0.2500000 -0.5378389 0.3825154), wk = 0.0031250 k( 168) = ( 0.2500000 -0.5378389 -0.9866623), wk = 0.0031250 k( 169) = ( 0.2500000 -0.5378389 -0.8345314), wk = 0.0031250 k( 170) = ( 0.2500000 -0.5378389 -0.6824006), wk = 0.0031250 k( 171) = ( 0.2500000 -0.5378389 -0.5302697), wk = 0.0031250 k( 172) = ( 0.2500000 -0.5378389 -0.3781389), wk = 0.0031250 k( 173) = ( 0.2500000 -0.4117285 -0.1249522), wk = 0.0031250 k( 174) = ( 0.2500000 -0.4117285 0.0271787), wk = 0.0031250 k( 175) = ( 0.2500000 -0.4117285 0.1793095), wk = 0.0031250 k( 176) = ( 0.2500000 -0.4117285 0.3314404), wk = 0.0031250 k( 177) = ( 0.2500000 -0.4117285 0.4835712), wk = 0.0031250 k( 178) = ( 0.2500000 -0.4117285 -0.8856064), wk = 0.0031250 k( 179) = ( 0.2500000 -0.4117285 -0.7334756), wk = 0.0031250 k( 180) = ( 0.2500000 -0.4117285 -0.5813447), wk = 0.0031250 k( 181) = ( 0.2500000 -0.4117285 -0.4292139), wk = 0.0031250 k( 182) = ( 0.2500000 -0.4117285 -0.2770830), wk = 0.0031250 k( 183) = ( 0.2500000 -0.2856181 -0.0238963), wk = 0.0031250 k( 184) = ( 0.2500000 -0.2856181 0.1282345), wk = 0.0031250 k( 185) = ( 0.2500000 -0.2856181 0.2803654), wk = 0.0031250 k( 186) = ( 0.2500000 -0.2856181 0.4324962), wk = 0.0031250 k( 187) = ( 0.2500000 -0.2856181 0.5846271), wk = 0.0031250 k( 188) = ( 0.2500000 -0.2856181 -0.7845505), wk = 0.0031250 k( 189) = ( 0.2500000 -0.2856181 -0.6324197), wk = 0.0031250 k( 190) = ( 0.2500000 -0.2856181 -0.4802889), wk = 0.0031250 k( 191) = ( 0.2500000 -0.2856181 -0.3281580), wk = 0.0031250 k( 192) = ( 0.2500000 -0.2856181 -0.1760272), wk = 0.0031250 k( 193) = ( 0.2500000 -0.1595076 0.0771595), wk = 0.0031250 k( 194) = ( 0.2500000 -0.1595076 0.2292904), wk = 0.0031250 k( 195) = ( 0.2500000 -0.1595076 0.3814212), wk = 0.0031250 k( 196) = ( 0.2500000 -0.1595076 0.5335521), wk = 0.0031250 k( 197) = ( 0.2500000 -0.1595076 0.6856829), wk = 0.0031250 k( 198) = ( 0.2500000 -0.1595076 -0.6834947), wk = 0.0031250 k( 199) = ( 0.2500000 -0.1595076 -0.5313638), wk = 0.0031250 k( 200) = ( 0.2500000 -0.1595076 -0.3792330), wk = 0.0031250 k( 201) = ( 0.2500000 -0.1595076 -0.2271021), wk = 0.0031250 k( 202) = ( 0.2500000 -0.1595076 -0.0749713), wk = 0.0031250 k( 203) = ( 0.3750000 -0.0500958 0.2673231), wk = 0.0031250 k( 204) = ( 0.3750000 -0.0500958 0.4194539), wk = 0.0031250 k( 205) = ( 0.3750000 -0.0500958 0.5715848), wk = 0.0031250 k( 206) = ( 0.3750000 -0.0500958 0.7237156), wk = 0.0031250 k( 207) = ( 0.3750000 -0.0500958 0.8758465), wk = 0.0031250 k( 208) = ( 0.3750000 -0.0500958 -0.4933311), wk = 0.0031250 k( 209) = ( 0.3750000 -0.0500958 -0.3412003), wk = 0.0031250 k( 210) = ( 0.3750000 -0.0500958 -0.1890694), wk = 0.0031250 k( 211) = ( 0.3750000 -0.0500958 -0.0369386), wk = 0.0031250 k( 212) = ( 0.3750000 -0.0500958 0.1151923), wk = 0.0031250 k( 213) = ( 0.3750000 0.0760147 0.3683790), wk = 0.0031250 k( 214) = ( 0.3750000 0.0760147 0.5205098), wk = 0.0031250 k( 215) = ( 0.3750000 0.0760147 0.6726407), wk = 0.0031250 k( 216) = ( 0.3750000 0.0760147 0.8247715), wk = 0.0031250 k( 217) = ( 0.3750000 0.0760147 0.9769023), wk = 0.0031250 k( 218) = ( 0.3750000 0.0760147 -0.3922753), wk = 0.0031250 k( 219) = ( 0.3750000 0.0760147 -0.2401444), wk = 0.0031250 k( 220) = ( 0.3750000 0.0760147 -0.0880136), wk = 0.0031250 k( 221) = ( 0.3750000 0.0760147 0.0641173), wk = 0.0031250 k( 222) = ( 0.3750000 0.0760147 0.2162481), wk = 0.0031250 k( 223) = ( 0.3750000 0.2021251 0.4694348), wk = 0.0031250 k( 224) = ( 0.3750000 0.2021251 0.6215657), wk = 0.0031250 k( 225) = ( 0.3750000 0.2021251 0.7736965), wk = 0.0031250 k( 226) = ( 0.3750000 0.2021251 0.9258274), wk = 0.0031250 k( 227) = ( 0.3750000 0.2021251 1.0779582), wk = 0.0031250 k( 228) = ( 0.3750000 0.2021251 -0.2912194), wk = 0.0031250 k( 229) = ( 0.3750000 0.2021251 -0.1390886), wk = 0.0031250 k( 230) = ( 0.3750000 0.2021251 0.0130423), wk = 0.0031250 k( 231) = ( 0.3750000 0.2021251 0.1651731), wk = 0.0031250 k( 232) = ( 0.3750000 0.2021251 0.3173040), wk = 0.0031250 k( 233) = ( 0.3750000 0.3282355 0.5704907), wk = 0.0031250 k( 234) = ( 0.3750000 0.3282355 0.7226215), wk = 0.0031250 k( 235) = ( 0.3750000 0.3282355 0.8747524), wk = 0.0031250 k( 236) = ( 0.3750000 0.3282355 1.0268832), wk = 0.0031250 k( 237) = ( 0.3750000 0.3282355 1.1790141), wk = 0.0031250 k( 238) = ( 0.3750000 0.3282355 -0.1901636), wk = 0.0031250 k( 239) = ( 0.3750000 0.3282355 -0.0380327), wk = 0.0031250 k( 240) = ( 0.3750000 0.3282355 0.1140981), wk = 0.0031250 k( 241) = ( 0.3750000 0.3282355 0.2662290), wk = 0.0031250 k( 242) = ( 0.3750000 0.3282355 0.4183598), wk = 0.0031250 k( 243) = ( 0.3750000 -0.5545375 -0.1369003), wk = 0.0031250 k( 244) = ( 0.3750000 -0.5545375 0.0152305), wk = 0.0031250 k( 245) = ( 0.3750000 -0.5545375 0.1673614), wk = 0.0031250 k( 246) = ( 0.3750000 -0.5545375 0.3194922), wk = 0.0031250 k( 247) = ( 0.3750000 -0.5545375 0.4716231), wk = 0.0031250 k( 248) = ( 0.3750000 -0.5545375 -0.8975546), wk = 0.0031250 k( 249) = ( 0.3750000 -0.5545375 -0.7454237), wk = 0.0031250 k( 250) = ( 0.3750000 -0.5545375 -0.5932929), wk = 0.0031250 k( 251) = ( 0.3750000 -0.5545375 -0.4411620), wk = 0.0031250 k( 252) = ( 0.3750000 -0.5545375 -0.2890312), wk = 0.0031250 k( 253) = ( 0.3750000 -0.4284271 -0.0358445), wk = 0.0031250 k( 254) = ( 0.3750000 -0.4284271 0.1162864), wk = 0.0031250 k( 255) = ( 0.3750000 -0.4284271 0.2684172), wk = 0.0031250 k( 256) = ( 0.3750000 -0.4284271 0.4205481), wk = 0.0031250 k( 257) = ( 0.3750000 -0.4284271 0.5726789), wk = 0.0031250 k( 258) = ( 0.3750000 -0.4284271 -0.7964987), wk = 0.0031250 k( 259) = ( 0.3750000 -0.4284271 -0.6443679), wk = 0.0031250 k( 260) = ( 0.3750000 -0.4284271 -0.4922370), wk = 0.0031250 k( 261) = ( 0.3750000 -0.4284271 -0.3401062), wk = 0.0031250 k( 262) = ( 0.3750000 -0.4284271 -0.1879753), wk = 0.0031250 k( 263) = ( 0.3750000 -0.3023167 0.0652114), wk = 0.0031250 k( 264) = ( 0.3750000 -0.3023167 0.2173422), wk = 0.0031250 k( 265) = ( 0.3750000 -0.3023167 0.3694731), wk = 0.0031250 k( 266) = ( 0.3750000 -0.3023167 0.5216039), wk = 0.0031250 k( 267) = ( 0.3750000 -0.3023167 0.6737348), wk = 0.0031250 k( 268) = ( 0.3750000 -0.3023167 -0.6954428), wk = 0.0031250 k( 269) = ( 0.3750000 -0.3023167 -0.5433120), wk = 0.0031250 k( 270) = ( 0.3750000 -0.3023167 -0.3911812), wk = 0.0031250 k( 271) = ( 0.3750000 -0.3023167 -0.2390503), wk = 0.0031250 k( 272) = ( 0.3750000 -0.3023167 -0.0869195), wk = 0.0031250 k( 273) = ( 0.3750000 -0.1762062 0.1662672), wk = 0.0031250 k( 274) = ( 0.3750000 -0.1762062 0.3183981), wk = 0.0031250 k( 275) = ( 0.3750000 -0.1762062 0.4705289), wk = 0.0031250 k( 276) = ( 0.3750000 -0.1762062 0.6226598), wk = 0.0031250 k( 277) = ( 0.3750000 -0.1762062 0.7747906), wk = 0.0031250 k( 278) = ( 0.3750000 -0.1762062 -0.5943870), wk = 0.0031250 k( 279) = ( 0.3750000 -0.1762062 -0.4422561), wk = 0.0031250 k( 280) = ( 0.3750000 -0.1762062 -0.2901253), wk = 0.0031250 k( 281) = ( 0.3750000 -0.1762062 -0.1379944), wk = 0.0031250 k( 282) = ( 0.3750000 -0.1762062 0.0141364), wk = 0.0031250 k( 283) = ( -0.5000000 0.0667944 -0.3564308), wk = 0.0015625 k( 284) = ( -0.5000000 0.0667944 -0.2043000), wk = 0.0031250 k( 285) = ( -0.5000000 0.0667944 -0.0521691), wk = 0.0031250 k( 286) = ( -0.5000000 0.0667944 0.0999617), wk = 0.0031250 k( 287) = ( -0.5000000 0.0667944 0.2520926), wk = 0.0031250 k( 288) = ( -0.5000000 0.0667944 -1.1170850), wk = 0.0015625 k( 289) = ( -0.5000000 0.1929048 -0.2553749), wk = 0.0031250 k( 290) = ( -0.5000000 0.1929048 -0.1032441), wk = 0.0031250 k( 291) = ( -0.5000000 0.1929048 0.0488867), wk = 0.0031250 k( 292) = ( -0.5000000 0.1929048 0.2010176), wk = 0.0031250 k( 293) = ( -0.5000000 0.1929048 0.3531484), wk = 0.0031250 k( 294) = ( -0.5000000 0.1929048 -1.0160292), wk = 0.0031250 k( 295) = ( -0.5000000 0.1929048 -0.8638983), wk = 0.0031250 k( 296) = ( -0.5000000 0.1929048 -0.7117675), wk = 0.0031250 k( 297) = ( -0.5000000 0.1929048 -0.5596366), wk = 0.0031250 k( 298) = ( -0.5000000 0.1929048 -0.4075058), wk = 0.0031250 k( 299) = ( -0.5000000 0.3190153 -0.1543191), wk = 0.0031250 k( 300) = ( -0.5000000 0.3190153 -0.0021882), wk = 0.0031250 k( 301) = ( -0.5000000 0.3190153 0.1499426), wk = 0.0031250 k( 302) = ( -0.5000000 0.3190153 0.3020735), wk = 0.0031250 k( 303) = ( -0.5000000 0.3190153 0.4542043), wk = 0.0031250 k( 304) = ( -0.5000000 0.3190153 -0.9149733), wk = 0.0031250 k( 305) = ( -0.5000000 0.3190153 -0.7628425), wk = 0.0031250 k( 306) = ( -0.5000000 0.3190153 -0.6107116), wk = 0.0031250 k( 307) = ( -0.5000000 0.3190153 -0.4585808), wk = 0.0031250 k( 308) = ( -0.5000000 0.3190153 -0.3064499), wk = 0.0031250 k( 309) = ( -0.5000000 0.4451257 -0.0532632), wk = 0.0031250 k( 310) = ( -0.5000000 0.4451257 0.0988676), wk = 0.0031250 k( 311) = ( -0.5000000 0.4451257 0.2509985), wk = 0.0031250 k( 312) = ( -0.5000000 0.4451257 0.4031293), wk = 0.0031250 k( 313) = ( -0.5000000 0.4451257 0.5552602), wk = 0.0031250 k( 314) = ( -0.5000000 0.4451257 -0.8139175), wk = 0.0031250 k( 315) = ( -0.5000000 0.4451257 -0.6617866), wk = 0.0031250 k( 316) = ( -0.5000000 0.4451257 -0.5096558), wk = 0.0031250 k( 317) = ( -0.5000000 0.4451257 -0.3575249), wk = 0.0031250 k( 318) = ( -0.5000000 0.4451257 -0.2053941), wk = 0.0031250 k( 319) = ( -0.5000000 -0.4376474 -0.7606542), wk = 0.0015625 k( 320) = ( -0.5000000 -0.4376474 -0.6085234), wk = 0.0031250 k( 321) = ( -0.5000000 -0.4376474 -0.4563925), wk = 0.0031250 k( 322) = ( -0.5000000 -0.4376474 -0.3042617), wk = 0.0031250 k( 323) = ( -0.5000000 -0.4376474 -0.1521308), wk = 0.0031250 k( 324) = ( -0.5000000 -0.4376474 -1.5213085), wk = 0.0015625 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015625 k( 7) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0031250 k( 8) = ( 0.0000000 0.1250000 0.1000000), wk = 0.0031250 k( 9) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0031250 k( 10) = ( 0.0000000 0.1250000 0.3000000), wk = 0.0031250 k( 11) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0031250 k( 12) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0031250 k( 13) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0031250 k( 14) = ( 0.0000000 0.1250000 -0.3000000), wk = 0.0031250 k( 15) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0031250 k( 16) = ( 0.0000000 0.1250000 -0.1000000), wk = 0.0031250 k( 17) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0031250 k( 18) = ( 0.0000000 0.2500000 0.1000000), wk = 0.0031250 k( 19) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0031250 k( 20) = ( 0.0000000 0.2500000 0.3000000), wk = 0.0031250 k( 21) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0031250 k( 22) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0031250 k( 23) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0031250 k( 24) = ( 0.0000000 0.2500000 -0.3000000), wk = 0.0031250 k( 25) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0031250 k( 26) = ( 0.0000000 0.2500000 -0.1000000), wk = 0.0031250 k( 27) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0031250 k( 28) = ( 0.0000000 0.3750000 0.1000000), wk = 0.0031250 k( 29) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0031250 k( 30) = ( 0.0000000 0.3750000 0.3000000), wk = 0.0031250 k( 31) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0031250 k( 32) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0031250 k( 33) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0031250 k( 34) = ( 0.0000000 0.3750000 -0.3000000), wk = 0.0031250 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0031250 k( 36) = ( 0.0000000 0.3750000 -0.1000000), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0015625 k( 38) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0031250 k( 39) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0031250 k( 40) = ( 0.0000000 -0.5000000 0.3000000), wk = 0.0031250 k( 41) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0031250 k( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0015625 k( 43) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0031250 k( 44) = ( 0.1250000 0.0000000 0.1000000), wk = 0.0031250 k( 45) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0031250 k( 46) = ( 0.1250000 0.0000000 0.3000000), wk = 0.0031250 k( 47) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0031250 k( 48) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0031250 k( 49) = ( 0.1250000 0.0000000 -0.4000000), wk = 0.0031250 k( 50) = ( 0.1250000 0.0000000 -0.3000000), wk = 0.0031250 k( 51) = ( 0.1250000 0.0000000 -0.2000000), wk = 0.0031250 k( 52) = ( 0.1250000 0.0000000 -0.1000000), wk = 0.0031250 k( 53) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0031250 k( 54) = ( 0.1250000 0.1250000 0.1000000), wk = 0.0031250 k( 55) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0031250 k( 56) = ( 0.1250000 0.1250000 0.3000000), wk = 0.0031250 k( 57) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0031250 k( 58) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0031250 k( 59) = ( 0.1250000 0.1250000 -0.4000000), wk = 0.0031250 k( 60) = ( 0.1250000 0.1250000 -0.3000000), wk = 0.0031250 k( 61) = ( 0.1250000 0.1250000 -0.2000000), wk = 0.0031250 k( 62) = ( 0.1250000 0.1250000 -0.1000000), wk = 0.0031250 k( 63) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0031250 k( 64) = ( 0.1250000 0.2500000 0.1000000), wk = 0.0031250 k( 65) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0031250 k( 66) = ( 0.1250000 0.2500000 0.3000000), wk = 0.0031250 k( 67) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0031250 k( 68) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0031250 k( 69) = ( 0.1250000 0.2500000 -0.4000000), wk = 0.0031250 k( 70) = ( 0.1250000 0.2500000 -0.3000000), wk = 0.0031250 k( 71) = ( 0.1250000 0.2500000 -0.2000000), wk = 0.0031250 k( 72) = ( 0.1250000 0.2500000 -0.1000000), wk = 0.0031250 k( 73) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0031250 k( 74) = ( 0.1250000 0.3750000 0.1000000), wk = 0.0031250 k( 75) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0031250 k( 76) = ( 0.1250000 0.3750000 0.3000000), wk = 0.0031250 k( 77) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0031250 k( 78) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0031250 k( 79) = ( 0.1250000 0.3750000 -0.4000000), wk = 0.0031250 k( 80) = ( 0.1250000 0.3750000 -0.3000000), wk = 0.0031250 k( 81) = ( 0.1250000 0.3750000 -0.2000000), wk = 0.0031250 k( 82) = ( 0.1250000 0.3750000 -0.1000000), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5000000 0.1000000), wk = 0.0031250 k( 85) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0031250 k( 86) = ( 0.1250000 -0.5000000 0.3000000), wk = 0.0031250 k( 87) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0031250 k( 88) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0031250 k( 89) = ( 0.1250000 -0.5000000 -0.4000000), wk = 0.0031250 k( 90) = ( 0.1250000 -0.5000000 -0.3000000), wk = 0.0031250 k( 91) = ( 0.1250000 -0.5000000 -0.2000000), wk = 0.0031250 k( 92) = ( 0.1250000 -0.5000000 -0.1000000), wk = 0.0031250 k( 93) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0031250 k( 94) = ( 0.1250000 -0.3750000 0.1000000), wk = 0.0031250 k( 95) = ( 0.1250000 -0.3750000 0.2000000), wk = 0.0031250 k( 96) = ( 0.1250000 -0.3750000 0.3000000), wk = 0.0031250 k( 97) = ( 0.1250000 -0.3750000 0.4000000), wk = 0.0031250 k( 98) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0031250 k( 99) = ( 0.1250000 -0.3750000 -0.4000000), wk = 0.0031250 k( 100) = ( 0.1250000 -0.3750000 -0.3000000), wk = 0.0031250 k( 101) = ( 0.1250000 -0.3750000 -0.2000000), wk = 0.0031250 k( 102) = ( 0.1250000 -0.3750000 -0.1000000), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2500000 0.1000000), wk = 0.0031250 k( 105) = ( 0.1250000 -0.2500000 0.2000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.2500000 0.3000000), wk = 0.0031250 k( 107) = ( 0.1250000 -0.2500000 0.4000000), wk = 0.0031250 k( 108) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0031250 k( 109) = ( 0.1250000 -0.2500000 -0.4000000), wk = 0.0031250 k( 110) = ( 0.1250000 -0.2500000 -0.3000000), wk = 0.0031250 k( 111) = ( 0.1250000 -0.2500000 -0.2000000), wk = 0.0031250 k( 112) = ( 0.1250000 -0.2500000 -0.1000000), wk = 0.0031250 k( 113) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0031250 k( 114) = ( 0.1250000 -0.1250000 0.1000000), wk = 0.0031250 k( 115) = ( 0.1250000 -0.1250000 0.2000000), wk = 0.0031250 k( 116) = ( 0.1250000 -0.1250000 0.3000000), wk = 0.0031250 k( 117) = ( 0.1250000 -0.1250000 0.4000000), wk = 0.0031250 k( 118) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0031250 k( 119) = ( 0.1250000 -0.1250000 -0.4000000), wk = 0.0031250 k( 120) = ( 0.1250000 -0.1250000 -0.3000000), wk = 0.0031250 k( 121) = ( 0.1250000 -0.1250000 -0.2000000), wk = 0.0031250 k( 122) = ( 0.1250000 -0.1250000 -0.1000000), wk = 0.0031250 k( 123) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0031250 k( 124) = ( 0.2500000 0.0000000 0.1000000), wk = 0.0031250 k( 125) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0031250 k( 126) = ( 0.2500000 0.0000000 0.3000000), wk = 0.0031250 k( 127) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0031250 k( 128) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0031250 k( 129) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0031250 k( 130) = ( 0.2500000 0.0000000 -0.3000000), wk = 0.0031250 k( 131) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0031250 k( 132) = ( 0.2500000 0.0000000 -0.1000000), wk = 0.0031250 k( 133) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0031250 k( 134) = ( 0.2500000 0.1250000 0.1000000), wk = 0.0031250 k( 135) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0031250 k( 136) = ( 0.2500000 0.1250000 0.3000000), wk = 0.0031250 k( 137) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0031250 k( 138) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0031250 k( 139) = ( 0.2500000 0.1250000 -0.4000000), wk = 0.0031250 k( 140) = ( 0.2500000 0.1250000 -0.3000000), wk = 0.0031250 k( 141) = ( 0.2500000 0.1250000 -0.2000000), wk = 0.0031250 k( 142) = ( 0.2500000 0.1250000 -0.1000000), wk = 0.0031250 k( 143) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0031250 k( 144) = ( 0.2500000 0.2500000 0.1000000), wk = 0.0031250 k( 145) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0031250 k( 146) = ( 0.2500000 0.2500000 0.3000000), wk = 0.0031250 k( 147) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0031250 k( 148) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0031250 k( 149) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0031250 k( 150) = ( 0.2500000 0.2500000 -0.3000000), wk = 0.0031250 k( 151) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0031250 k( 152) = ( 0.2500000 0.2500000 -0.1000000), wk = 0.0031250 k( 153) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0031250 k( 154) = ( 0.2500000 0.3750000 0.1000000), wk = 0.0031250 k( 155) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0031250 k( 156) = ( 0.2500000 0.3750000 0.3000000), wk = 0.0031250 k( 157) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0031250 k( 158) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0031250 k( 159) = ( 0.2500000 0.3750000 -0.4000000), wk = 0.0031250 k( 160) = ( 0.2500000 0.3750000 -0.3000000), wk = 0.0031250 k( 161) = ( 0.2500000 0.3750000 -0.2000000), wk = 0.0031250 k( 162) = ( 0.2500000 0.3750000 -0.1000000), wk = 0.0031250 k( 163) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0031250 k( 164) = ( 0.2500000 -0.5000000 0.1000000), wk = 0.0031250 k( 165) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0031250 k( 166) = ( 0.2500000 -0.5000000 0.3000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0031250 k( 168) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0031250 k( 169) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0031250 k( 170) = ( 0.2500000 -0.5000000 -0.3000000), wk = 0.0031250 k( 171) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0031250 k( 172) = ( 0.2500000 -0.5000000 -0.1000000), wk = 0.0031250 k( 173) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0031250 k( 174) = ( 0.2500000 -0.3750000 0.1000000), wk = 0.0031250 k( 175) = ( 0.2500000 -0.3750000 0.2000000), wk = 0.0031250 k( 176) = ( 0.2500000 -0.3750000 0.3000000), wk = 0.0031250 k( 177) = ( 0.2500000 -0.3750000 0.4000000), wk = 0.0031250 k( 178) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0031250 k( 179) = ( 0.2500000 -0.3750000 -0.4000000), wk = 0.0031250 k( 180) = ( 0.2500000 -0.3750000 -0.3000000), wk = 0.0031250 k( 181) = ( 0.2500000 -0.3750000 -0.2000000), wk = 0.0031250 k( 182) = ( 0.2500000 -0.3750000 -0.1000000), wk = 0.0031250 k( 183) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0031250 k( 184) = ( 0.2500000 -0.2500000 0.1000000), wk = 0.0031250 k( 185) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0031250 k( 186) = ( 0.2500000 -0.2500000 0.3000000), wk = 0.0031250 k( 187) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0031250 k( 188) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0031250 k( 189) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0031250 k( 190) = ( 0.2500000 -0.2500000 -0.3000000), wk = 0.0031250 k( 191) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0031250 k( 192) = ( 0.2500000 -0.2500000 -0.1000000), wk = 0.0031250 k( 193) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0031250 k( 194) = ( 0.2500000 -0.1250000 0.1000000), wk = 0.0031250 k( 195) = ( 0.2500000 -0.1250000 0.2000000), wk = 0.0031250 k( 196) = ( 0.2500000 -0.1250000 0.3000000), wk = 0.0031250 k( 197) = ( 0.2500000 -0.1250000 0.4000000), wk = 0.0031250 k( 198) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0031250 k( 199) = ( 0.2500000 -0.1250000 -0.4000000), wk = 0.0031250 k( 200) = ( 0.2500000 -0.1250000 -0.3000000), wk = 0.0031250 k( 201) = ( 0.2500000 -0.1250000 -0.2000000), wk = 0.0031250 k( 202) = ( 0.2500000 -0.1250000 -0.1000000), wk = 0.0031250 k( 203) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0031250 k( 204) = ( 0.3750000 0.0000000 0.1000000), wk = 0.0031250 k( 205) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0031250 k( 206) = ( 0.3750000 0.0000000 0.3000000), wk = 0.0031250 k( 207) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0031250 k( 208) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0031250 k( 209) = ( 0.3750000 0.0000000 -0.4000000), wk = 0.0031250 k( 210) = ( 0.3750000 0.0000000 -0.3000000), wk = 0.0031250 k( 211) = ( 0.3750000 0.0000000 -0.2000000), wk = 0.0031250 k( 212) = ( 0.3750000 0.0000000 -0.1000000), wk = 0.0031250 k( 213) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0031250 k( 214) = ( 0.3750000 0.1250000 0.1000000), wk = 0.0031250 k( 215) = ( 0.3750000 0.1250000 0.2000000), wk = 0.0031250 k( 216) = ( 0.3750000 0.1250000 0.3000000), wk = 0.0031250 k( 217) = ( 0.3750000 0.1250000 0.4000000), wk = 0.0031250 k( 218) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0031250 k( 219) = ( 0.3750000 0.1250000 -0.4000000), wk = 0.0031250 k( 220) = ( 0.3750000 0.1250000 -0.3000000), wk = 0.0031250 k( 221) = ( 0.3750000 0.1250000 -0.2000000), wk = 0.0031250 k( 222) = ( 0.3750000 0.1250000 -0.1000000), wk = 0.0031250 k( 223) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0031250 k( 224) = ( 0.3750000 0.2500000 0.1000000), wk = 0.0031250 k( 225) = ( 0.3750000 0.2500000 0.2000000), wk = 0.0031250 k( 226) = ( 0.3750000 0.2500000 0.3000000), wk = 0.0031250 k( 227) = ( 0.3750000 0.2500000 0.4000000), wk = 0.0031250 k( 228) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0031250 k( 229) = ( 0.3750000 0.2500000 -0.4000000), wk = 0.0031250 k( 230) = ( 0.3750000 0.2500000 -0.3000000), wk = 0.0031250 k( 231) = ( 0.3750000 0.2500000 -0.2000000), wk = 0.0031250 k( 232) = ( 0.3750000 0.2500000 -0.1000000), wk = 0.0031250 k( 233) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0031250 k( 234) = ( 0.3750000 0.3750000 0.1000000), wk = 0.0031250 k( 235) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0031250 k( 236) = ( 0.3750000 0.3750000 0.3000000), wk = 0.0031250 k( 237) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0031250 k( 238) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0031250 k( 239) = ( 0.3750000 0.3750000 -0.4000000), wk = 0.0031250 k( 240) = ( 0.3750000 0.3750000 -0.3000000), wk = 0.0031250 k( 241) = ( 0.3750000 0.3750000 -0.2000000), wk = 0.0031250 k( 242) = ( 0.3750000 0.3750000 -0.1000000), wk = 0.0031250 k( 243) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0031250 k( 244) = ( 0.3750000 -0.5000000 0.1000000), wk = 0.0031250 k( 245) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0031250 k( 246) = ( 0.3750000 -0.5000000 0.3000000), wk = 0.0031250 k( 247) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0031250 k( 248) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0031250 k( 249) = ( 0.3750000 -0.5000000 -0.4000000), wk = 0.0031250 k( 250) = ( 0.3750000 -0.5000000 -0.3000000), wk = 0.0031250 k( 251) = ( 0.3750000 -0.5000000 -0.2000000), wk = 0.0031250 k( 252) = ( 0.3750000 -0.5000000 -0.1000000), wk = 0.0031250 k( 253) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0031250 k( 254) = ( 0.3750000 -0.3750000 0.1000000), wk = 0.0031250 k( 255) = ( 0.3750000 -0.3750000 0.2000000), wk = 0.0031250 k( 256) = ( 0.3750000 -0.3750000 0.3000000), wk = 0.0031250 k( 257) = ( 0.3750000 -0.3750000 0.4000000), wk = 0.0031250 k( 258) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0031250 k( 259) = ( 0.3750000 -0.3750000 -0.4000000), wk = 0.0031250 k( 260) = ( 0.3750000 -0.3750000 -0.3000000), wk = 0.0031250 k( 261) = ( 0.3750000 -0.3750000 -0.2000000), wk = 0.0031250 k( 262) = ( 0.3750000 -0.3750000 -0.1000000), wk = 0.0031250 k( 263) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0031250 k( 264) = ( 0.3750000 -0.2500000 0.1000000), wk = 0.0031250 k( 265) = ( 0.3750000 -0.2500000 0.2000000), wk = 0.0031250 k( 266) = ( 0.3750000 -0.2500000 0.3000000), wk = 0.0031250 k( 267) = ( 0.3750000 -0.2500000 0.4000000), wk = 0.0031250 k( 268) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0031250 k( 269) = ( 0.3750000 -0.2500000 -0.4000000), wk = 0.0031250 k( 270) = ( 0.3750000 -0.2500000 -0.3000000), wk = 0.0031250 k( 271) = ( 0.3750000 -0.2500000 -0.2000000), wk = 0.0031250 k( 272) = ( 0.3750000 -0.2500000 -0.1000000), wk = 0.0031250 k( 273) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0031250 k( 274) = ( 0.3750000 -0.1250000 0.1000000), wk = 0.0031250 k( 275) = ( 0.3750000 -0.1250000 0.2000000), wk = 0.0031250 k( 276) = ( 0.3750000 -0.1250000 0.3000000), wk = 0.0031250 k( 277) = ( 0.3750000 -0.1250000 0.4000000), wk = 0.0031250 k( 278) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0031250 k( 279) = ( 0.3750000 -0.1250000 -0.4000000), wk = 0.0031250 k( 280) = ( 0.3750000 -0.1250000 -0.3000000), wk = 0.0031250 k( 281) = ( 0.3750000 -0.1250000 -0.2000000), wk = 0.0031250 k( 282) = ( 0.3750000 -0.1250000 -0.1000000), wk = 0.0031250 k( 283) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0015625 k( 284) = ( -0.5000000 0.0000000 0.1000000), wk = 0.0031250 k( 285) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0031250 k( 286) = ( -0.5000000 0.0000000 0.3000000), wk = 0.0031250 k( 287) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0031250 k( 288) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0015625 k( 289) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0031250 k( 290) = ( -0.5000000 0.1250000 0.1000000), wk = 0.0031250 k( 291) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0031250 k( 292) = ( -0.5000000 0.1250000 0.3000000), wk = 0.0031250 k( 293) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0031250 k( 294) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0031250 k( 295) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0031250 k( 296) = ( -0.5000000 0.1250000 -0.3000000), wk = 0.0031250 k( 297) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0031250 k( 298) = ( -0.5000000 0.1250000 -0.1000000), wk = 0.0031250 k( 299) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0031250 k( 300) = ( -0.5000000 0.2500000 0.1000000), wk = 0.0031250 k( 301) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0031250 k( 302) = ( -0.5000000 0.2500000 0.3000000), wk = 0.0031250 k( 303) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0031250 k( 304) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0031250 k( 305) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0031250 k( 306) = ( -0.5000000 0.2500000 -0.3000000), wk = 0.0031250 k( 307) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0031250 k( 308) = ( -0.5000000 0.2500000 -0.1000000), wk = 0.0031250 k( 309) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0031250 k( 310) = ( -0.5000000 0.3750000 0.1000000), wk = 0.0031250 k( 311) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0031250 k( 312) = ( -0.5000000 0.3750000 0.3000000), wk = 0.0031250 k( 313) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0031250 k( 314) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0031250 k( 315) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0031250 k( 316) = ( -0.5000000 0.3750000 -0.3000000), wk = 0.0031250 k( 317) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0031250 k( 318) = ( -0.5000000 0.3750000 -0.1000000), wk = 0.0031250 k( 319) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0015625 k( 320) = ( -0.5000000 -0.5000000 0.1000000), wk = 0.0031250 k( 321) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0031250 k( 322) = ( -0.5000000 -0.5000000 0.3000000), wk = 0.0031250 k( 323) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0031250 k( 324) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0015625 Dense grid: 31201 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 9473 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 86, 26) NL pseudopotentials 0.03 Mb ( 43, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 975) G-vector shells 0.01 Mb ( 875) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 86, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 17.99992, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 44.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 17.0 secs total energy = -131.74972849 Ry Harris-Foulkes estimate = -132.00549341 Ry estimated scf accuracy < 0.56892080 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 2.9 total cpu time spent up to now is 26.7 secs total energy = -131.88200063 Ry Harris-Foulkes estimate = -131.88878101 Ry estimated scf accuracy < 0.02387747 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 4.5 total cpu time spent up to now is 43.5 secs total energy = -131.90225295 Ry Harris-Foulkes estimate = -131.90432636 Ry estimated scf accuracy < 0.00753087 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.18E-05, avg # of iterations = 1.2 total cpu time spent up to now is 51.6 secs total energy = -131.90195301 Ry Harris-Foulkes estimate = -131.90243400 Ry estimated scf accuracy < 0.00160441 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.91E-06, avg # of iterations = 3.1 total cpu time spent up to now is 62.1 secs total energy = -131.90212514 Ry Harris-Foulkes estimate = -131.90222407 Ry estimated scf accuracy < 0.00014717 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.18E-07, avg # of iterations = 3.7 total cpu time spent up to now is 75.5 secs total energy = -131.90220519 Ry Harris-Foulkes estimate = -131.90222914 Ry estimated scf accuracy < 0.00007366 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 84.2 secs total energy = -131.90221652 Ry Harris-Foulkes estimate = -131.90221664 Ry estimated scf accuracy < 0.00000204 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 4.5 total cpu time spent up to now is 100.9 secs total energy = -131.90221976 Ry Harris-Foulkes estimate = -131.90222084 Ry estimated scf accuracy < 0.00000370 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 108.8 secs total energy = -131.90221974 Ry Harris-Foulkes estimate = -131.90222000 Ry estimated scf accuracy < 0.00000060 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.35E-09, avg # of iterations = 3.0 total cpu time spent up to now is 119.9 secs total energy = -131.90221995 Ry Harris-Foulkes estimate = -131.90221996 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-10, avg # of iterations = 4.0 total cpu time spent up to now is 133.5 secs total energy = -131.90221998 Ry Harris-Foulkes estimate = -131.90221997 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-11, avg # of iterations = 1.5 total cpu time spent up to now is 141.9 secs total energy = -131.90221998 Ry Harris-Foulkes estimate = -131.90221998 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-11, avg # of iterations = 2.5 total cpu time spent up to now is 152.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1199 PWs) bands (ev): -9.1822 -9.1822 1.2775 1.2775 2.0715 2.0715 2.5555 2.5555 3.6620 3.6620 3.9201 3.9201 6.4190 6.4190 7.6534 7.6534 8.2775 8.2775 8.4927 8.4927 20.1930 20.1930 22.1694 22.1694 23.2715 23.2715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1521 ( 1187 PWs) bands (ev): -9.1274 -9.1088 1.2133 1.3318 1.9793 2.1340 2.4179 2.6856 3.5250 3.7316 3.8941 3.9320 6.0784 6.1713 7.6592 7.7398 8.1187 8.3415 9.0470 9.2101 19.5807 19.5829 21.5857 21.7408 22.3679 22.4611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3043 ( 1183 PWs) bands (ev): -8.9844 -8.9526 1.2566 1.2947 1.9026 2.1918 2.5428 2.7726 3.3885 3.6998 3.9458 3.9867 5.7938 5.9038 7.5352 7.7013 7.8121 8.0257 10.2961 10.4126 18.2772 18.5349 19.9738 20.1510 21.3272 21.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4564 ( 1184 PWs) bands (ev): -8.8427 -8.8091 1.4167 1.5581 1.9132 2.1985 2.9405 2.9440 3.4612 3.6551 3.9902 4.2063 5.6731 5.7630 6.7482 7.2952 7.5929 7.7227 11.0997 11.1092 16.8664 17.4790 18.1327 18.2763 20.8506 20.9379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6085 ( 1185 PWs) bands (ev): -8.7603 -8.7390 1.7545 1.7996 2.2907 2.3540 3.1703 3.1853 3.7395 4.0015 4.0986 4.4306 5.3440 5.3948 6.1517 6.4023 7.3933 7.4805 10.7696 10.8552 16.3687 16.7006 17.5111 17.6145 20.6637 20.7552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7607 ( 1176 PWs) bands (ev): -8.7303 -8.7303 1.8334 1.8334 2.6761 2.6761 3.2020 3.2020 4.2006 4.2006 4.4789 4.4789 4.8375 4.8375 5.9949 5.9949 7.3133 7.3133 10.4319 10.4319 16.5310 16.5310 17.4169 17.4169 20.6260 20.6260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1261 0.1011 ( 1191 PWs) bands (ev): -9.1218 -9.0992 1.1974 1.3996 1.9644 2.2009 2.3612 2.7746 3.4598 3.7651 3.8315 3.9960 5.9923 6.1592 7.7522 7.8668 8.3477 8.5668 8.6297 8.8249 19.5053 19.6570 21.5988 21.6962 22.2284 22.3964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1261 0.2532 ( 1190 PWs) bands (ev): -8.9943 -8.9621 1.1963 1.4295 1.9040 2.2296 2.4109 2.9475 3.3280 3.7059 3.8735 4.0095 5.6105 5.7368 7.7664 7.8505 7.9858 8.3436 9.7328 9.9475 18.3018 18.5319 20.7474 21.0427 21.5350 21.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1261 0.4053 ( 1188 PWs) bands (ev): -8.8452 -8.8149 1.4173 1.5064 1.8822 2.2162 2.6709 3.0800 3.4302 3.6471 3.9199 4.1325 5.4159 5.5145 7.0556 7.5793 7.7856 7.9192 10.9341 11.0948 16.8978 17.3803 18.6092 19.1270 20.5081 21.0508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1261 0.5574 ( 1185 PWs) bands (ev): -8.7513 -8.7352 1.7049 1.8232 2.1572 2.2604 2.9728 3.1784 3.6849 3.8258 4.0037 4.3403 5.2146 5.3177 6.3616 6.6394 7.5769 7.6982 11.2325 11.3080 16.1747 16.5760 17.4144 17.7804 20.1894 20.7965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1261 0.7096 ( 1181 PWs) bands (ev): -8.7282 -8.7186 1.7464 1.8979 2.5261 2.6608 3.0134 3.2775 4.0038 4.1464 4.4052 4.4788 4.8678 4.8971 6.0104 6.0808 7.3527 7.4931 10.7995 10.8900 16.3848 16.4689 17.0560 17.1747 19.9591 20.5477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1261-0.6596 ( 1187 PWs) bands (ev): -8.7546 -8.7268 1.6572 1.8196 2.3080 2.4410 3.0746 3.2058 3.7547 4.0708 4.2334 4.4948 5.2911 5.3206 6.1230 6.3851 7.3392 7.5243 10.8474 11.0151 16.1845 16.4824 16.9739 17.1959 20.0591 20.6044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1261-0.5075 ( 1186 PWs) bands (ev): -8.8156 -8.7785 1.3022 1.6298 1.9519 2.2158 2.7477 3.1073 3.4509 3.6888 4.0554 4.2995 5.6243 5.7395 6.8842 7.3337 7.5232 7.7088 11.2996 11.4176 16.0272 16.4693 17.4359 17.7679 20.3952 20.8879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1261-0.3553 ( 1191 PWs) bands (ev): -8.9282 -8.8964 1.1334 1.3121 1.8384 2.1712 2.5474 2.6762 3.3850 3.7228 3.9505 4.1132 5.6865 5.8125 7.6493 7.7267 7.8643 8.1855 10.9319 10.9854 16.8198 17.1102 18.7286 19.0922 21.0347 21.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1261-0.2032 ( 1190 PWs) bands (ev): -9.0631 -9.0476 1.1982 1.2268 1.9124 2.0918 2.4505 2.5561 3.5229 3.7132 3.8870 4.0283 5.7738 5.8769 7.7257 7.7971 8.3852 8.5716 9.7649 9.8308 17.9845 18.1404 20.4905 20.5761 22.4158 22.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1261-0.0511 ( 1191 PWs) bands (ev): -9.1453 -9.1386 1.2394 1.2811 1.9961 2.1212 2.4939 2.5727 3.6080 3.6741 3.8834 4.0019 6.0528 6.1573 7.7650 7.8052 8.4027 8.4624 8.8015 8.8721 19.1631 19.3594 21.4942 21.7391 22.6688 22.8747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2522 0.2021 ( 1199 PWs) bands (ev): -8.9523 -8.9191 1.1608 1.4777 1.8776 2.2468 2.3626 3.0646 3.2879 3.7044 3.8717 4.0870 5.3611 5.5159 7.8892 8.0345 8.1711 8.6189 9.6801 9.9351 17.1977 17.5096 20.4955 21.0477 21.7447 22.4736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2522 0.3542 ( 1191 PWs) bands (ev): -8.8169 -8.7896 1.2867 1.5080 1.8539 2.2214 2.4403 3.1570 3.4551 3.6565 3.8901 4.0750 5.1428 5.2658 7.5191 7.9221 8.0158 8.1179 10.8973 11.2011 15.8940 16.3219 19.4046 19.9668 20.7362 21.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2522 0.5064 ( 1193 PWs) bands (ev): -8.7271 -8.7151 1.5662 1.7298 1.9820 2.1748 2.7404 3.0808 3.6458 3.7765 3.9356 4.2026 5.0477 5.1724 6.8507 7.0600 7.8332 7.9643 11.8189 12.0492 15.0333 15.4028 17.9342 18.4858 20.1048 20.7140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2522 0.6585 ( 1183 PWs) bands (ev): -8.7175 -8.7008 1.6336 1.8710 2.2516 2.4911 2.8377 3.2107 3.8172 3.9376 4.2587 4.3362 4.8995 4.9618 6.2785 6.4908 7.5912 7.7727 11.6904 11.8175 15.3203 15.3753 17.2313 17.4480 19.8489 20.3013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2522 0.8106 ( 1186 PWs) bands (ev): -8.7478 -8.7144 1.5418 1.7673 2.2782 2.3960 2.9497 3.0763 3.7372 3.8763 4.2990 4.4703 5.2331 5.4750 6.0419 6.5032 7.5141 7.7491 11.5066 11.6788 15.4641 15.6895 16.8039 17.0456 19.8363 20.2088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2522-0.5585 ( 1185 PWs) bands (ev): -8.7881 -8.7486 1.2035 1.5933 2.0114 2.2451 2.5286 3.1138 3.3917 3.7299 4.0917 4.3233 5.5103 5.7239 7.0311 7.3827 7.6833 7.8983 11.7849 11.9630 14.9464 15.2608 17.0998 17.5999 20.0517 20.5081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2522-0.4064 ( 1190 PWs) bands (ev): -8.8565 -8.8256 1.0030 1.3485 1.7314 2.1265 2.3596 2.6727 3.3902 3.7542 3.9920 4.2021 5.5542 5.7310 7.7092 7.7966 8.2387 8.5686 11.5972 11.7233 15.0296 15.3223 18.0822 18.6116 20.6597 21.0784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2522-0.2543 ( 1191 PWs) bands (ev): -8.9565 -8.9441 1.0888 1.1768 1.7924 2.0136 2.3601 2.4625 3.5322 3.6845 3.9524 4.1329 5.5247 5.6671 7.8250 7.8993 8.8364 8.9858 10.5851 10.6729 15.9458 16.1756 19.4297 19.6111 22.2899 22.3147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2522-0.1021 ( 1190 PWs) bands (ev): -9.0444 -9.0317 1.1846 1.2327 1.9016 2.1201 2.4255 2.5250 3.5176 3.6820 3.9301 4.1041 5.6268 5.7887 7.8794 7.9576 8.5254 8.6700 9.7560 9.8324 17.1474 17.4428 20.3127 20.5675 22.4118 22.6125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2522 0.0500 ( 1192 PWs) bands (ev): -9.0496 -9.0222 1.1914 1.3820 1.9194 2.2430 2.3746 2.7784 3.3538 3.7806 3.8574 4.1102 5.7122 5.9572 7.7467 7.9388 8.1100 8.4243 9.4291 9.6084 17.9979 18.3665 20.3471 20.4965 22.0735 22.2576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3783 0.3032 ( 1191 PWs) bands (ev): -8.7710 -8.7465 1.2405 1.4673 1.8354 2.1566 2.4025 3.1507 3.5533 3.6943 3.8891 4.0535 5.0719 5.1680 7.6748 8.0044 8.0908 8.1949 11.2055 11.5840 14.8370 15.3074 19.5704 19.6886 21.3803 21.7333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3783 0.4553 ( 1186 PWs) bands (ev): -8.6994 -8.6925 1.4272 1.5314 1.8959 2.0107 2.6716 2.8978 3.7005 3.7848 3.9252 4.0604 5.0712 5.1308 7.3030 7.4115 8.0627 8.1531 12.3447 12.7443 13.7748 14.2174 18.6947 19.2080 20.4054 20.9524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3783 0.6074 ( 1182 PWs) bands (ev): -8.7135 -8.6930 1.4983 1.6701 2.0063 2.2765 2.6604 3.1223 3.6951 3.8401 4.0863 4.1621 4.9889 5.0546 6.7929 7.0880 7.8626 8.0135 12.4895 12.5626 14.0736 14.2471 17.9444 18.2930 19.8845 20.3993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3783 0.7596 ( 1180 PWs) bands (ev): -8.7601 -8.7239 1.4504 1.6011 2.1029 2.3625 2.7888 2.9331 3.5577 3.8161 4.1903 4.4355 5.2141 5.5429 6.3247 6.8805 7.7934 7.9738 12.1311 12.1654 14.6158 14.9569 17.3156 17.4568 19.9328 20.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3783 0.9117 ( 1186 PWs) bands (ev): -8.7912 -8.7517 1.1565 1.4799 2.0131 2.2306 2.4346 2.9457 3.3554 3.7473 4.1275 4.2815 5.5016 5.7642 7.1122 7.4518 7.9224 8.0753 12.2857 12.3667 14.1849 14.5042 17.2856 17.8002 20.0004 20.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3783-0.4575 ( 1184 PWs) bands (ev): -8.8138 -8.7858 0.9435 1.3254 1.6766 2.0254 2.2629 2.5770 3.4517 3.7676 4.0653 4.1988 5.5533 5.7241 7.7435 7.8658 8.5353 8.8586 12.4007 12.5398 13.5589 13.8215 17.9269 18.4754 20.5430 20.9274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3783-0.3054 ( 1194 PWs) bands (ev): -8.8569 -8.8498 1.0167 1.0989 1.7075 1.8669 2.2643 2.3543 3.6038 3.6784 4.0526 4.1742 5.5381 5.6432 7.8636 7.9166 9.1940 9.2801 11.5368 11.6834 14.1634 14.4016 18.7352 18.8631 21.9762 22.0111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5293 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3783-0.1532 ( 1190 PWs) bands (ev): -8.9234 -8.9053 1.0834 1.2017 1.8113 2.0536 2.3433 2.4620 3.4850 3.7107 4.0149 4.1746 5.4929 5.6474 7.8940 7.9940 8.6409 8.8598 10.8687 10.9911 15.2274 15.5520 19.1326 19.4412 21.7062 21.7477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3783-0.0011 ( 1186 PWs) bands (ev): -8.9425 -8.9101 1.2197 1.3004 1.9003 2.2556 2.4518 2.7002 3.2917 3.7643 3.9801 4.2292 5.5392 5.8383 7.4671 7.8043 8.1307 8.3128 10.5562 10.7101 16.2159 16.6996 19.0426 19.1712 21.2508 21.4764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3783 0.1510 ( 1182 PWs) bands (ev): -8.8783 -8.8436 1.2015 1.4570 1.8750 2.2642 2.4076 3.0508 3.3190 3.7441 3.9267 4.2080 5.2506 5.4588 7.5727 7.8738 8.1394 8.3335 10.5005 10.7586 15.9491 16.4069 19.4084 19.8127 20.8701 21.5305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5044-0.4042 ( 1200 PWs) bands (ev): -8.6850 -8.6850 1.4029 1.4029 1.8982 1.8982 2.7377 2.7377 3.7667 3.7667 3.9700 3.9700 5.1275 5.1275 7.5157 7.5157 8.1877 8.1877 12.8946 12.8946 13.3902 13.3902 19.1255 19.1255 21.3234 21.3234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5044-0.2521 ( 1188 PWs) bands (ev): -8.7309 -8.7086 1.3360 1.4946 1.8686 2.1492 2.5003 3.1048 3.6447 3.7682 3.9343 4.0865 5.0607 5.1381 7.3449 7.6641 8.0438 8.1475 11.9507 12.3301 14.0049 14.4952 18.8385 19.2995 20.3000 20.9606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5044-0.1000 ( 1183 PWs) bands (ev): -8.8054 -8.7693 1.3448 1.4508 1.9442 2.3211 2.5353 2.9716 3.3985 3.7971 4.0458 4.3452 5.2251 5.5033 6.9126 7.4149 8.0350 8.1326 11.5397 11.7675 14.8860 15.4093 18.2678 18.3319 20.2751 20.6266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5044 0.0522 ( 1177 PWs) bands (ev): -8.8449 -8.8081 1.1833 1.3454 1.9372 2.2430 2.4801 2.7212 3.3157 3.7560 4.0932 4.2742 5.5066 5.7951 7.2403 7.6084 8.0878 8.2086 11.6643 11.8156 14.7416 15.2086 17.9481 18.3358 20.4176 20.6447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5044 0.2043 ( 1180 PWs) bands (ev): -8.8351 -8.8118 0.9768 1.2437 1.7334 1.9820 2.2714 2.4785 3.4895 3.7501 4.0888 4.1770 5.5473 5.6783 7.8137 7.9368 8.6631 8.9478 12.0178 12.1910 13.7355 14.0468 18.2827 18.7350 20.8781 21.1287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5044-1.1649 ( 1176 PWs) bands (ev): -8.8139 -8.8139 1.0248 1.0248 1.7352 1.7352 2.2652 2.2652 3.6654 3.6654 4.1402 4.1402 5.6357 5.6357 7.8767 7.8767 9.3540 9.3540 12.5115 12.5115 13.1124 13.1124 18.5352 18.5352 21.8125 21.8125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0167 0.0891 ( 1199 PWs) bands (ev): -9.1323 -9.1280 1.2350 1.2629 1.9863 2.1039 2.5036 2.5414 3.6312 3.6471 3.8883 4.0054 5.9776 6.0726 7.7534 7.7917 8.5110 8.5450 8.9499 8.9867 18.8856 19.0679 21.3209 21.5265 22.7889 22.9757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0167 0.2412 ( 1189 PWs) bands (ev): -9.0314 -9.0112 1.1823 1.2224 1.8844 2.1053 2.4588 2.5622 3.4829 3.7282 3.8913 4.0420 5.7350 5.8449 7.7176 7.8010 8.2720 8.5165 10.0830 10.1489 17.6870 17.8514 20.0870 20.2434 22.0973 22.1455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0167 0.3934 ( 1187 PWs) bands (ev): -8.8955 -8.8611 1.1440 1.3751 1.8425 2.1886 2.5834 2.7717 3.3678 3.7119 3.9774 4.1505 5.6790 5.8073 7.5288 7.6549 7.7993 8.0248 11.1315 11.1864 16.5534 16.9064 18.3171 18.6880 20.8101 21.2303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0167 0.5455 ( 1185 PWs) bands (ev): -8.7959 -8.7598 1.3921 1.6987 2.0466 2.2243 2.8242 3.1662 3.5650 3.6984 4.0834 4.3551 5.5811 5.6813 6.6597 7.0881 7.4693 7.6588 11.2169 11.3621 15.9897 16.4124 17.2596 17.5713 20.2985 20.8061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0167 0.6976 ( 1181 PWs) bands (ev): -8.7454 -8.7217 1.7034 1.8520 2.3865 2.5332 3.1128 3.2200 3.8358 4.1449 4.3557 4.5236 5.1105 5.1566 6.0240 6.2290 7.3175 7.4941 10.7642 10.9181 16.2853 16.5176 16.9558 17.1212 20.0020 20.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0167-0.6715 ( 1183 PWs) bands (ev): -8.7272 -8.7207 1.7461 1.8984 2.4709 2.6109 3.0180 3.2554 3.9472 4.0388 4.3219 4.4199 4.9578 4.9913 6.0903 6.1224 7.3966 7.5269 10.8977 10.9736 16.3040 16.4715 17.0999 17.2947 19.9935 20.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0167-0.5194 ( 1186 PWs) bands (ev): -8.7679 -8.7474 1.6627 1.7542 2.0197 2.2256 2.8988 3.1633 3.6466 3.7269 3.9620 4.2930 5.2835 5.3852 6.5022 6.8721 7.6388 7.7628 11.2720 11.3622 16.2407 16.7070 17.6018 18.0152 20.2661 20.8626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0167-0.3673 ( 1187 PWs) bands (ev): -8.8793 -8.8474 1.3329 1.4644 1.8799 2.2221 2.5986 3.0488 3.3717 3.6565 3.9120 4.0865 5.4517 5.5536 7.2584 7.7640 7.8437 7.9503 10.6862 10.8661 17.2245 17.6495 19.1143 19.6601 20.6073 21.1287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0167-0.2152 ( 1194 PWs) bands (ev): -9.0321 -9.0014 1.1836 1.4314 1.9173 2.2285 2.3693 2.9087 3.3491 3.7270 3.8561 4.0016 5.6919 5.8303 7.7816 7.9023 8.0538 8.4720 9.3938 9.6135 18.6622 18.8417 21.0163 21.3206 21.9049 22.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0167-0.0630 ( 1192 PWs) bands (ev): -9.1395 -9.1205 1.2098 1.3724 1.9791 2.1826 2.3922 2.7247 3.5008 3.7513 3.8449 3.9964 6.0727 6.2349 7.7549 7.8583 8.2774 8.4720 8.5715 8.8102 19.5964 19.7810 21.6578 21.7899 22.2612 22.4259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1094 0.1902 ( 1189 PWs) bands (ev): -9.0589 -9.0346 1.2003 1.3393 1.9251 2.2225 2.3950 2.7047 3.3910 3.7648 3.8764 4.1088 5.7368 5.9726 7.7854 7.9759 8.0777 8.3780 9.4942 9.6471 17.9134 18.2876 20.3659 20.4799 22.1654 22.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1094 0.3423 ( 1190 PWs) bands (ev): -8.9184 -8.8834 1.2704 1.3298 1.8791 2.2518 2.5634 2.8103 3.2856 3.7481 3.9320 4.1669 5.5817 5.8401 7.2534 7.7589 7.9751 8.0646 10.7189 10.8645 16.7898 17.2067 19.1384 19.5058 20.5426 20.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1094 0.4944 ( 1187 PWs) bands (ev): -8.8015 -8.7679 1.4787 1.6493 1.9743 2.2691 2.8530 3.0215 3.5379 3.7350 4.0243 4.2875 5.4650 5.7404 6.3588 6.9861 7.7453 7.9542 11.3429 11.4532 15.9360 16.3854 17.8393 18.3293 19.5640 20.2128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1094 0.6466 ( 1185 PWs) bands (ev): -8.7446 -8.7239 1.6963 1.9527 2.3768 2.4940 3.0444 3.3093 3.8259 4.0627 4.2618 4.4644 5.1552 5.2348 5.7576 6.0000 7.4990 7.7668 10.9942 11.1107 16.1874 16.3962 17.2887 17.5804 18.9775 19.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1094 0.7987 ( 1183 PWs) bands (ev): -8.7339 -8.7198 1.7210 2.0012 2.5316 2.6658 3.0465 3.4175 4.0359 4.1262 4.4537 4.6016 4.8654 4.9350 5.6335 5.7305 7.4195 7.7001 10.8280 10.9291 16.4615 16.5886 17.1535 17.3417 18.7965 19.5052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1094-0.5705 ( 1183 PWs) bands (ev): -8.7661 -8.7380 1.6214 1.8244 2.1844 2.3033 2.9774 3.1477 3.7345 3.8567 4.0804 4.3759 5.3505 5.5695 5.9702 6.4722 7.6211 7.8633 11.2326 11.3499 15.9362 16.2789 17.4952 17.9011 19.2578 19.9441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1094-0.4184 ( 1188 PWs) bands (ev): -8.8530 -8.8169 1.3484 1.4531 1.8951 2.2623 2.7104 2.9089 3.3449 3.7341 3.9790 4.2158 5.5327 5.8036 6.8213 7.4440 7.8518 8.0204 11.1615 11.2883 16.2605 16.7315 18.3958 18.9073 19.9276 20.4988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1094-0.2662 ( 1188 PWs) bands (ev): -8.9907 -8.9598 1.2151 1.3190 1.8921 2.2348 2.4459 2.7467 3.3168 3.7658 3.8903 4.1345 5.6417 5.8888 7.5989 7.8768 8.0478 8.2146 10.1284 10.2838 17.3658 17.7361 19.8624 19.9695 21.4283 21.6185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1094-0.1141 ( 1191 PWs) bands (ev): -9.1114 -9.0947 1.2161 1.3366 1.9692 2.2211 2.4164 2.6581 3.4791 3.7322 3.8955 4.0841 5.8648 6.0901 7.8694 8.0197 8.2063 8.4592 8.9210 9.0468 18.3755 18.8043 20.7305 21.0464 22.3134 22.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1094 0.0380 ( 1189 PWs) bands (ev): -9.1391 -9.1290 1.2449 1.3104 2.0022 2.2205 2.4873 2.5928 3.5541 3.6881 3.9178 4.0652 5.9694 6.1900 7.9748 8.0689 8.3043 8.4500 8.5524 8.6123 18.6578 19.1568 20.9608 21.5088 22.1437 22.2376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2355 0.2912 ( 1183 PWs) bands (ev): -8.9011 -8.8658 1.2094 1.4327 1.8855 2.2716 2.4296 2.9670 3.2832 3.7616 3.9401 4.2324 5.3452 5.5972 7.4555 7.8087 8.1427 8.3319 10.4615 10.6903 16.1523 16.6287 19.2664 19.5100 20.9873 21.4996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2355 0.4434 ( 1183 PWs) bands (ev): -8.7842 -8.7536 1.4537 1.5597 1.9278 2.3008 2.6149 3.0681 3.5135 3.7616 3.9959 4.2630 5.1750 5.4070 6.7414 7.2709 7.9619 8.1400 11.5283 11.7492 15.1907 15.6752 18.4165 18.7022 19.9565 20.1731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2355 0.5955 ( 1183 PWs) bands (ev): -8.7299 -8.7120 1.6326 1.9511 2.2659 2.3668 2.9212 3.2459 3.7237 3.9268 4.1880 4.3972 4.9244 5.0851 6.0824 6.3217 7.7251 7.9954 11.6648 11.7674 15.2594 15.4743 17.6450 17.9821 19.1178 19.5667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2355 0.7476 ( 1183 PWs) bands (ev): -8.7315 -8.7113 1.6722 2.0296 2.4413 2.5820 2.9904 3.3908 3.9825 4.0356 4.4534 4.5836 4.7707 4.9320 5.6564 5.8104 7.5420 7.8785 11.3207 11.4187 16.0049 16.1147 17.1019 17.1769 18.7240 19.1534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2355 0.8997 ( 1185 PWs) bands (ev): -8.7586 -8.7243 1.5451 1.8150 2.2666 2.3804 2.9176 3.1048 3.8049 3.9614 4.0884 4.3112 5.2990 5.5743 5.9121 6.4274 7.6397 7.9827 11.5093 11.6649 15.4757 15.7422 17.1041 17.5597 18.9908 19.5833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2355-0.4694 ( 1182 PWs) bands (ev): -8.8135 -8.7743 1.2317 1.5181 1.9441 2.2709 2.5659 2.9605 3.3413 3.7868 4.0238 4.2362 5.4843 5.7534 6.9393 7.4823 7.8653 8.0984 11.7511 11.8894 14.9670 15.3620 17.7824 18.4755 19.6039 20.2484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2355-0.3173 ( 1185 PWs) bands (ev): -8.9136 -8.8833 1.1444 1.2704 1.8607 2.1938 2.4226 2.6077 3.3406 3.7544 3.9986 4.2072 5.5219 5.7581 7.7178 7.9104 8.1554 8.3677 10.9872 11.1181 15.5644 15.9601 18.8935 19.2846 20.8984 21.1117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2355-0.1652 ( 1186 PWs) bands (ev): -9.0239 -9.0093 1.1948 1.2580 1.9471 2.1851 2.4182 2.5266 3.4913 3.6964 4.0128 4.1642 5.5559 5.7665 7.8906 8.0003 8.4355 8.6090 9.8214 9.9105 16.4925 16.9567 19.5112 19.9083 22.5699 22.7052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2355-0.0130 ( 1178 PWs) bands (ev): -9.0762 -9.0611 1.2233 1.3205 2.0095 2.2819 2.4295 2.6050 3.4791 3.7389 3.9918 4.1516 5.6935 5.9789 7.8417 7.9965 8.2588 8.5082 9.1963 9.2695 17.1826 17.7549 19.8992 20.3918 22.3665 22.4913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4865 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2355 0.1391 ( 1186 PWs) bands (ev): -9.0263 -8.9977 1.1788 1.4343 1.9369 2.2770 2.3643 2.8233 3.3237 3.8248 3.8984 4.2136 5.5895 5.8945 7.6415 7.8561 8.2700 8.7024 9.3961 9.5273 17.0332 17.5108 19.9064 20.2891 21.6076 22.1818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616 0.3923 ( 1185 PWs) bands (ev): -8.7497 -8.7229 1.3354 1.5015 1.8874 2.2234 2.4734 3.1364 3.5848 3.7748 3.9564 4.1511 5.0551 5.1733 7.2627 7.6370 8.0298 8.1269 11.7862 12.1267 14.2674 14.7579 18.7209 19.1631 20.1651 20.8217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616 0.5444 ( 1183 PWs) bands (ev): -8.7086 -8.6953 1.5299 1.7956 2.0622 2.1987 2.8244 3.0547 3.6901 3.8318 4.1105 4.1735 4.9678 5.0132 6.6752 6.8286 7.9333 8.1423 12.4116 12.4855 14.1172 14.2485 18.5141 18.5584 19.6432 19.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616 0.6965 ( 1185 PWs) bands (ev): -8.7314 -8.7085 1.5987 1.9149 2.2036 2.4276 2.8620 3.2013 3.7795 3.9055 4.2096 4.3983 4.8939 5.1023 6.0652 6.3928 7.7638 8.0542 11.9014 11.9450 14.9806 15.1725 17.6369 17.7379 19.3031 19.5080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616 0.8487 ( 1186 PWs) bands (ev): -8.7645 -8.7272 1.4603 1.7301 2.1901 2.3538 2.8110 3.0370 3.6997 3.8721 4.0804 4.2641 5.3274 5.6663 6.0904 6.6927 7.7494 8.0787 11.8381 11.9606 14.9976 15.2998 17.1790 17.6345 19.2236 19.7225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616 1.0008 ( 1188 PWs) bands (ev): -8.7919 -8.7521 1.1267 1.5190 1.9717 2.1942 2.3926 3.0218 3.3192 3.8048 4.0423 4.1837 5.4652 5.6903 7.2898 7.7464 7.8611 8.1317 12.2771 12.3918 14.0587 14.3678 17.6026 18.4291 19.5127 20.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616-0.3684 ( 1179 PWs) bands (ev): -8.8406 -8.8126 1.0097 1.2812 1.7911 2.0514 2.3007 2.5555 3.4386 3.7528 4.0834 4.1924 5.5297 5.6952 7.7782 7.9252 8.4064 8.7205 11.9145 12.0796 14.0021 14.3490 18.2051 18.7080 20.6580 20.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616-0.2162 ( 1185 PWs) bands (ev): -8.9139 -8.9034 1.1222 1.1751 1.9113 2.0163 2.3710 2.3999 3.5932 3.6665 4.1185 4.1868 5.5163 5.5925 7.7919 7.8626 8.8065 8.8966 10.9007 11.0240 14.8114 15.2120 18.4510 18.7898 22.1395 22.1850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616-0.0641 ( 1185 PWs) bands (ev): -8.9715 -8.9522 1.1975 1.2672 2.0091 2.2154 2.4152 2.5446 3.4814 3.7457 4.1051 4.2468 5.5083 5.7435 7.6463 7.8373 8.2843 8.5637 10.3032 10.4011 15.6027 16.1355 18.6576 19.0690 21.9509 22.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616 0.0880 ( 1177 PWs) bands (ev): -8.9493 -8.9168 1.1802 1.4398 1.9647 2.2461 2.4367 2.8380 3.3219 3.8391 4.0136 4.3447 5.4568 5.7838 7.3367 7.6103 8.1674 8.5966 10.1571 10.3187 15.7835 16.3023 19.0346 19.3481 21.2088 21.9403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3616 0.2401 ( 1176 PWs) bands (ev): -8.8515 -8.8160 1.1667 1.4841 1.8943 2.2282 2.4033 3.1053 3.3788 3.7694 3.9619 4.2880 5.1752 5.3574 7.5905 7.8290 8.0176 8.4774 10.6849 10.9520 15.1978 15.6764 18.8357 19.4056 21.0991 22.1097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5211-0.3151 ( 1187 PWs) bands (ev): -8.6952 -8.6885 1.4535 1.5837 1.9362 2.0159 2.7533 2.8726 3.7026 3.7999 3.9694 4.0591 5.0619 5.1072 7.2051 7.2859 8.0163 8.1210 12.5640 12.8794 13.6780 14.0131 18.4831 19.0360 20.1672 20.7910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5211-0.1630 ( 1188 PWs) bands (ev): -8.7484 -8.7251 1.5138 1.6753 1.9631 2.2760 2.6604 3.1254 3.6290 3.7700 3.9984 4.2490 5.0538 5.2335 6.6864 7.0866 7.9317 8.1228 11.7752 12.0048 14.8246 15.2440 18.3839 18.7930 19.6674 20.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5211-0.0109 ( 1184 PWs) bands (ev): -8.8015 -8.7644 1.3949 1.5751 1.9773 2.3117 2.7535 2.9277 3.4537 3.7872 4.0373 4.2841 5.4196 5.7716 6.4384 7.1019 7.8768 8.1050 11.6235 11.7585 15.3164 15.7718 17.7515 18.1846 19.6608 20.1203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5211 0.1413 ( 1186 PWs) bands (ev): -8.8163 -8.7788 1.0755 1.4544 1.8543 2.1874 2.3782 2.8864 3.3164 3.7873 4.0207 4.2046 5.4997 5.7134 7.5597 7.8131 8.0092 8.1449 11.9681 12.1224 14.4100 14.7534 17.8879 18.7277 19.7308 20.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5211 0.2934 ( 1181 PWs) bands (ev): -8.8139 -8.7907 0.9364 1.2625 1.6595 1.9770 2.2518 2.4895 3.5032 3.7538 4.0865 4.2001 5.5737 5.7314 7.7136 7.8240 8.7587 9.0439 12.5460 12.6367 13.3434 13.5629 17.9006 18.3224 20.8784 21.1372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5211-1.0758 ( 1177 PWs) bands (ev): -8.8306 -8.8255 1.0597 1.0778 1.8029 1.8726 2.2830 2.3749 3.6370 3.6966 4.1593 4.1917 5.6044 5.7080 7.6018 7.6377 9.1448 9.1639 12.0906 12.2425 13.5638 13.8540 17.6783 17.8994 21.7919 21.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9766 0.9112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5211-0.9236 ( 1178 PWs) bands (ev): -8.8693 -8.8459 1.1273 1.2247 1.9630 2.1341 2.3770 2.5208 3.5274 3.7216 4.1864 4.2917 5.5619 5.7389 7.4055 7.5864 8.3334 8.6445 11.5162 11.6363 14.4114 14.8488 17.6238 17.9802 21.1791 21.2926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5211-0.7715 ( 1180 PWs) bands (ev): -8.8615 -8.8256 1.2384 1.3649 2.0356 2.2585 2.5226 2.7623 3.3730 3.7974 4.1958 4.4371 5.4720 5.8027 6.9695 7.2953 7.9135 8.3064 11.2492 11.4146 14.8245 15.3281 18.1176 18.2439 20.3478 20.8159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5211-0.6194 ( 1180 PWs) bands (ev): -8.7931 -8.7574 1.2166 1.4934 1.9499 2.2385 2.4607 3.1418 3.4663 3.8120 4.0333 4.3337 5.1305 5.2729 7.2959 7.5256 7.8750 8.2825 11.4428 11.7337 14.4905 14.9633 18.0868 18.5093 20.6358 21.4867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5211-0.4672 ( 1189 PWs) bands (ev): -8.7155 -8.6926 1.2972 1.4824 1.8617 2.1111 2.5165 3.1320 3.7000 3.7761 3.9031 4.0309 5.0889 5.1161 7.5473 7.7509 7.8925 7.9549 12.3116 12.7148 13.6759 14.1504 18.0575 18.5507 21.1110 21.9475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3950-0.2141 ( 1187 PWs) bands (ev): -8.7877 -8.7638 1.3597 1.5365 1.8602 2.2060 2.4893 3.1434 3.5239 3.6616 3.8903 4.1013 5.1192 5.2449 7.3379 7.7374 7.9648 8.0939 11.2017 11.5007 15.6018 16.0472 18.9589 19.6219 20.4621 21.0582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3950-0.0619 ( 1191 PWs) bands (ev): -8.8718 -8.8367 1.3435 1.4079 1.8840 2.2618 2.6291 2.9322 3.3234 3.7276 3.9516 4.1849 5.4859 5.7327 7.0031 7.5964 7.9195 8.0592 10.9280 11.0905 16.5240 17.0063 18.8050 19.2364 20.2311 20.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3950 0.0902 ( 1185 PWs) bands (ev): -8.8937 -8.8607 1.1060 1.3316 1.8208 2.1903 2.4646 2.7092 3.3346 3.7608 3.9545 4.1814 5.5726 5.7683 7.7093 7.8022 8.0074 8.2077 11.1898 11.2920 15.8354 16.1574 18.6708 19.3590 20.3165 20.9229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3950 0.2423 ( 1190 PWs) bands (ev): -8.8560 -8.8385 0.9585 1.1990 1.6520 1.9611 2.2931 2.4603 3.5237 3.7206 4.0189 4.1892 5.5639 5.7225 7.6741 7.7461 8.9531 9.1727 11.6525 11.7797 14.6214 14.8348 18.0440 18.3060 21.5667 21.7247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3950 0.3945 ( 1183 PWs) bands (ev): -8.8143 -8.8081 0.9852 1.0776 1.6777 1.8482 2.2821 2.4010 3.6175 3.6983 4.1019 4.2177 5.6414 5.8148 7.4786 7.5051 9.2635 9.3448 12.3903 12.5025 13.7431 13.8526 17.2956 17.4222 21.7501 21.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3950-0.9747 ( 1176 PWs) bands (ev): -8.8096 -8.7817 1.0146 1.2876 1.8261 2.1302 2.3481 2.5889 3.5223 3.7079 4.1631 4.3342 5.6567 5.8833 7.2071 7.3581 8.3651 8.7052 12.4542 12.4951 13.9512 14.2247 16.8790 17.2136 20.7141 20.8246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3950-0.8226 ( 1177 PWs) bands (ev): -8.7966 -8.7582 1.2776 1.3685 2.1054 2.2875 2.5981 2.7601 3.4415 3.7320 4.3243 4.4726 5.5808 5.9007 6.7573 7.0327 7.6015 7.9588 12.1059 12.1661 14.5239 14.8852 17.2016 17.4875 19.7291 19.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3950-0.6705 ( 1186 PWs) bands (ev): -8.7501 -8.7151 1.3764 1.5103 2.0656 2.3348 2.5700 3.0962 3.5474 3.8265 4.2195 4.4335 5.0968 5.2549 6.9094 7.1483 7.5946 7.8639 12.1586 12.3323 14.4273 14.7412 17.4629 17.6709 19.7340 20.2621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3950-0.5183 ( 1186 PWs) bands (ev): -8.6980 -8.6787 1.3979 1.5312 1.9287 2.1102 2.6214 3.0922 3.7259 3.8166 3.9142 4.0028 5.0726 5.0988 7.3646 7.5400 7.7320 7.7849 12.8184 12.9386 13.9998 14.0782 17.3358 17.7506 20.9326 21.5556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3950-0.3662 ( 1196 PWs) bands (ev): -8.7019 -8.6986 1.4319 1.4913 1.8496 2.0182 2.6126 2.8994 3.6850 3.7607 3.8537 4.0383 5.0695 5.1617 7.4885 7.5727 7.9552 7.9985 12.1940 12.5753 14.3564 14.8045 17.9850 18.5105 21.5244 22.1332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2689-0.1130 ( 1190 PWs) bands (ev): -8.9552 -8.9223 1.2231 1.4299 1.8928 2.2293 2.4656 2.9833 3.3222 3.6867 3.8896 4.0245 5.5448 5.6606 7.6399 7.8219 7.9743 8.1913 10.0699 10.2763 17.9361 18.2264 20.2668 20.7565 21.0082 21.3627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2689 0.0391 ( 1186 PWs) bands (ev): -9.0015 -8.9738 1.2062 1.2468 1.8826 2.1642 2.4965 2.6415 3.4099 3.7403 3.8964 4.0544 5.7476 5.8843 7.7167 7.8160 7.9123 8.2430 10.2984 10.3879 17.7098 17.9161 19.9271 20.2423 21.2903 21.5720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2689 0.1913 ( 1197 PWs) bands (ev): -8.9526 -8.9412 1.0625 1.1654 1.7779 1.9603 2.3916 2.4626 3.5602 3.6792 3.9511 4.0814 5.6104 5.7040 7.6366 7.6905 8.9353 9.0784 10.7262 10.7796 16.4144 16.5556 18.6264 18.7347 22.6773 22.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2689 0.3434 ( 1193 PWs) bands (ev): -8.8673 -8.8556 0.9747 1.1432 1.6729 1.8965 2.3503 2.4424 3.5790 3.6779 4.0306 4.1488 5.6495 5.7600 7.4738 7.5193 9.1418 9.2914 11.5635 11.6373 15.3299 15.4743 17.3498 17.4586 22.0939 22.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9812 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2689 0.4955 ( 1185 PWs) bands (ev): -8.8076 -8.7762 0.9716 1.4002 1.7155 2.1372 2.3899 2.6805 3.4898 3.6783 4.1147 4.3114 5.7164 5.8667 7.2089 7.3180 8.3071 8.6611 12.1517 12.2636 14.8129 15.0981 16.5567 16.8351 20.7073 20.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2689-0.8737 ( 1185 PWs) bands (ev): -8.7711 -8.7319 1.2552 1.5286 2.1356 2.2731 2.5944 2.9692 3.4936 3.6738 4.3163 4.4983 5.6586 5.8821 6.8204 6.9631 7.3513 7.6497 11.9836 12.1037 15.1265 15.3689 16.5754 16.9110 19.6560 19.8180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2689-0.7215 ( 1182 PWs) bands (ev): -8.7335 -8.7010 1.5452 1.6200 2.1932 2.4074 2.7835 3.0554 3.6913 3.8044 4.4214 4.5437 5.0991 5.2691 6.5363 6.9038 7.2851 7.3872 11.9733 12.0349 15.2551 15.3526 17.0282 17.0987 19.3798 19.5942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2689-0.5694 ( 1185 PWs) bands (ev): -8.7007 -8.6861 1.5871 1.6580 2.0738 2.2134 2.7590 3.0822 3.7318 3.7986 4.0120 4.1338 5.0232 5.0946 6.9775 7.1714 7.5263 7.5733 12.3294 12.4276 15.0808 15.2413 16.8557 17.1505 20.2984 20.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2689-0.4173 ( 1194 PWs) bands (ev): -8.7276 -8.7194 1.4623 1.5784 1.8537 2.0914 2.5764 3.0044 3.6412 3.6850 3.8196 4.0755 5.0551 5.1900 7.4090 7.5851 7.8177 7.8832 11.8699 12.1653 15.4216 15.8317 17.5201 17.9823 21.5596 22.0044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2689-0.2651 ( 1207 PWs) bands (ev): -8.8373 -8.8115 1.2502 1.5287 1.8489 2.2044 2.4077 3.1912 3.4227 3.6065 3.8413 4.0002 5.1375 5.2484 7.7489 7.9256 8.0253 8.1832 10.6623 10.9732 16.6253 16.9594 19.1145 19.5649 22.1885 22.4950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1428-0.0119 ( 1187 PWs) bands (ev): -9.0967 -9.0741 1.2085 1.3275 1.9557 2.1487 2.4158 2.7064 3.4849 3.7336 3.9003 3.9338 5.9844 6.0842 7.6689 7.7663 8.0080 8.3041 9.3516 9.5073 19.2866 19.3275 21.3552 21.4544 22.0623 22.1420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1428 0.1402 ( 1201 PWs) bands (ev): -9.0602 -9.0550 1.1822 1.1920 1.9360 1.9859 2.4691 2.4891 3.6108 3.6636 3.9459 3.9490 5.7950 5.8045 7.6345 7.6554 8.7645 8.8298 9.7929 9.7996 18.0848 18.1077 19.8599 19.8814 23.5361 23.5543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1428 0.2923 ( 1191 PWs) bands (ev): -8.9553 -8.9391 1.0524 1.1970 1.7810 1.9915 2.4369 2.4761 3.5465 3.6813 3.9934 4.0215 5.6942 5.7132 7.5511 7.6127 8.7731 8.9704 10.7889 10.8165 16.8912 17.0200 18.2037 18.2911 22.6236 22.7187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1428 0.4444 ( 1181 PWs) bands (ev): -8.8477 -8.8142 1.0208 1.4307 1.7505 2.1482 2.4752 2.7617 3.4515 3.6618 4.0635 4.2155 5.7274 5.7575 7.3684 7.4914 8.0505 8.4151 11.5786 11.6724 15.9502 16.3797 17.0323 17.0427 21.0648 21.2832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1428 0.5966 ( 1182 PWs) bands (ev): -8.7781 -8.7400 1.3007 1.6576 2.1130 2.2255 2.6849 3.1646 3.5525 3.6416 4.2146 4.4535 5.6460 5.6968 6.9334 7.2097 7.2515 7.4389 11.4492 11.6320 15.8095 16.1891 16.6513 16.6675 20.1978 20.3650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1428-0.7726 ( 1184 PWs) bands (ev): -8.7371 -8.7089 1.6472 1.7560 2.3785 2.4040 3.0254 3.0828 3.8050 3.9270 4.5142 4.5473 5.1086 5.2143 6.2717 6.6485 7.1664 7.2317 11.2229 11.3705 16.0358 16.1231 16.8237 16.8841 19.8670 19.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1428-0.6205 ( 1180 PWs) bands (ev): -8.7140 -8.7059 1.7252 1.7911 2.2645 2.4246 2.8941 3.1293 3.8220 3.8762 4.1371 4.2928 4.9937 5.0884 6.5500 6.6706 7.4044 7.4292 11.5406 11.6223 16.0635 16.2276 16.8846 16.8911 20.1919 20.3839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1428-0.4683 ( 1190 PWs) bands (ev): -8.7540 -8.7404 1.5861 1.6776 1.9053 2.1620 2.6996 3.1074 3.6336 3.6560 3.8499 4.1723 5.1290 5.2608 7.0549 7.3130 7.6889 7.7756 11.5343 11.7158 16.3241 16.7050 17.4541 17.5745 21.0914 21.3969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1428-0.3162 ( 1196 PWs) bands (ev): -8.8738 -8.8454 1.2547 1.5237 1.8664 2.2078 2.4579 3.1686 3.3825 3.6022 3.8508 3.9930 5.2583 5.3337 7.7040 7.8693 7.9476 8.1928 10.4579 10.7216 17.3982 17.6315 19.1918 19.5405 22.1289 22.3099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1428-0.1641 ( 1193 PWs) bands (ev): -9.0181 -8.9868 1.1745 1.4688 1.9202 2.2264 2.3533 2.9914 3.3496 3.6825 3.9042 3.9059 5.6335 5.6841 7.7681 7.9023 8.2159 8.6703 9.2789 9.5173 18.8272 18.9233 21.2915 21.3151 22.0437 22.1598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0334 0.1782 ( 1193 PWs) bands (ev): -9.0051 -8.9987 1.1455 1.1883 1.8545 2.0436 2.3919 2.4716 3.5885 3.6268 3.9468 4.1119 5.5483 5.6868 7.8571 7.9271 8.8667 8.9000 10.0745 10.1486 16.5278 16.7785 19.9573 20.1442 22.8100 23.0569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0334 0.3303 ( 1192 PWs) bands (ev): -8.9046 -8.8825 1.0213 1.2349 1.7359 2.0540 2.3467 2.5209 3.4574 3.7376 3.9624 4.1634 5.5377 5.6963 7.7780 7.8655 8.5958 8.8595 11.1424 11.2488 15.4317 15.6778 18.7575 19.1306 21.3593 21.5916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0334 0.4825 ( 1187 PWs) bands (ev): -8.8173 -8.7804 1.0642 1.4838 1.8211 2.1939 2.4135 2.9056 3.3468 3.7419 4.0367 4.2545 5.5480 5.7433 7.5436 7.6217 7.9151 8.1727 11.8245 11.9735 14.8453 15.1687 17.5129 18.0696 20.2646 20.7416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0334 0.6346 ( 1188 PWs) bands (ev): -8.7661 -8.7279 1.3867 1.6798 2.1960 2.3025 2.7230 3.1378 3.5799 3.7717 4.1780 4.3972 5.4313 5.6669 6.4440 6.8958 7.5630 7.8029 11.6197 11.8093 15.2215 15.5103 16.8454 17.2476 19.9192 20.3292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0334 0.7867 ( 1185 PWs) bands (ev): -8.7311 -8.7053 1.6158 1.8438 2.2968 2.4993 2.9089 3.1645 3.8717 3.9249 4.3427 4.5296 4.9026 5.1163 6.0603 6.4006 7.5216 7.7349 11.5333 11.6751 15.5044 15.5945 17.0368 17.0630 19.8090 20.1916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0334-0.5824 ( 1184 PWs) bands (ev): -8.7128 -8.7035 1.6180 1.8422 2.1808 2.2475 2.8887 3.0966 3.7049 3.8576 4.0760 4.2508 4.9758 5.0672 6.5829 6.6833 7.7075 7.8580 11.8566 12.0140 15.0624 15.2751 17.5166 17.9143 19.9551 20.4958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0334-0.4303 ( 1190 PWs) bands (ev): -8.7627 -8.7426 1.4426 1.5810 1.8783 2.1901 2.5560 3.1244 3.5872 3.6784 3.8926 4.1354 5.0984 5.2267 7.1611 7.5125 7.9310 8.0589 11.4693 11.7556 15.3472 15.7925 18.5594 19.2201 20.3033 20.9364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0334-0.2782 ( 1194 PWs) bands (ev): -8.8835 -8.8518 1.1919 1.4833 1.8607 2.2405 2.3853 3.1460 3.3425 3.6650 3.8841 4.0637 5.2201 5.3455 7.8538 7.9599 8.1314 8.3643 10.2468 10.5411 16.5368 16.9047 20.2859 20.3859 21.5142 21.7421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0334-0.1260 ( 1192 PWs) bands (ev): -9.0112 -8.9795 1.1697 1.4503 1.8983 2.2551 2.3536 2.9296 3.2987 3.7597 3.8543 4.1058 5.5553 5.7652 7.7999 7.9707 8.1970 8.6118 9.4020 9.6139 17.7658 18.0748 20.4571 20.9251 21.7963 22.2456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0334 0.0261 ( 1188 PWs) bands (ev): -9.0611 -9.0402 1.2037 1.2967 1.9247 2.1940 2.4139 2.6356 3.4321 3.7408 3.8972 4.1065 5.7209 5.9328 7.8463 7.9956 8.1370 8.4090 9.5697 9.6921 17.7153 18.0691 20.3988 20.5664 22.2151 22.2998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0927 0.2793 ( 1188 PWs) bands (ev): -8.9430 -8.9164 1.1589 1.2451 1.8721 2.1784 2.4096 2.5631 3.3764 3.7425 3.9980 4.1990 5.5215 5.7481 7.7927 7.9651 8.2095 8.4777 10.6977 10.8201 15.7915 16.1913 19.1237 19.4145 21.3815 21.4732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0927 0.4314 ( 1180 PWs) bands (ev): -8.8345 -8.7963 1.1811 1.4395 1.8991 2.2524 2.5112 2.8700 3.2977 3.7790 4.0153 4.2282 5.5049 5.7674 7.1801 7.6652 7.9531 8.1131 11.6502 11.7905 15.0333 15.4388 18.0404 18.7385 19.8007 20.4124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0927 0.5835 ( 1183 PWs) bands (ev): -8.7686 -8.7319 1.4682 1.7428 2.1902 2.3333 2.8175 3.0763 3.7284 3.8512 4.0604 4.2824 5.3619 5.6418 6.1587 6.7061 7.6916 8.0202 11.6213 11.7763 15.2606 15.5642 17.2253 17.7596 19.1356 19.7550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0927 0.7357 ( 1183 PWs) bands (ev): -8.7368 -8.7129 1.6620 2.0054 2.4089 2.5557 3.0080 3.3361 3.9713 4.0352 4.3933 4.5018 4.9362 5.0928 5.6209 5.8436 7.5407 7.8870 11.3082 11.4236 16.0321 16.1615 17.0271 17.0971 18.7266 19.1903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0927 0.8878 ( 1182 PWs) bands (ev): -8.7261 -8.7102 1.6538 1.9984 2.3865 2.4110 2.9628 3.3218 3.7666 3.9651 4.3021 4.4445 4.8512 4.9711 5.9633 6.1118 7.6614 7.9508 11.5628 11.6507 15.4608 15.6048 17.4993 17.7892 18.9664 19.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0927-0.4814 ( 1184 PWs) bands (ev): -8.7643 -8.7365 1.5141 1.6609 1.9711 2.3080 2.6846 3.1004 3.6005 3.7718 4.0189 4.2869 5.1238 5.3495 6.5506 7.0401 7.9099 8.1146 11.6764 11.8713 15.0676 15.5084 18.1800 18.5288 19.7022 20.0273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0927-0.3293 ( 1185 PWs) bands (ev): -8.8679 -8.8326 1.2505 1.4362 1.8841 2.2812 2.4631 2.9919 3.3126 3.7578 3.9500 4.2334 5.3014 5.5452 7.3081 7.7507 8.1263 8.2212 10.7663 11.0036 15.8875 16.3798 19.1211 19.2629 20.7176 21.0831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0927-0.1771 ( 1184 PWs) bands (ev): -8.9991 -8.9680 1.1725 1.4443 1.9166 2.2626 2.3743 2.8675 3.2957 3.8075 3.9067 4.2235 5.5215 5.8129 7.6288 7.8635 8.2317 8.6533 9.6064 9.7719 16.8586 17.3187 19.7479 20.1299 21.5754 22.1878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0927-0.0250 ( 1181 PWs) bands (ev): -9.0739 -9.0553 1.2140 1.3520 2.0006 2.3005 2.3957 2.6622 3.4402 3.7712 3.9645 4.1664 5.7057 6.0115 7.7662 7.9450 8.2390 8.5692 9.1639 9.2439 17.2383 17.8022 19.9994 20.4325 22.0519 22.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9112 0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0927 0.1271 ( 1178 PWs) bands (ev): -9.0445 -9.0328 1.2071 1.2689 1.9743 2.2065 2.4413 2.5216 3.5180 3.6859 4.0192 4.1516 5.5860 5.8044 7.9216 7.9897 8.4695 8.5693 9.5804 9.6584 16.7115 17.2097 19.6048 20.0655 22.8398 22.9096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2188 0.3803 ( 1178 PWs) bands (ev): -8.8321 -8.7938 1.3102 1.3772 1.9599 2.3001 2.6043 2.7894 3.3176 3.7757 4.0866 4.3364 5.4247 5.7749 6.8595 7.3889 8.0507 8.1514 11.5577 11.7331 14.9878 15.5192 17.9575 18.1525 20.3805 20.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2188 0.5325 ( 1184 PWs) bands (ev): -8.7591 -8.7252 1.5123 1.7417 2.1328 2.3802 2.8658 2.9923 3.6883 3.8509 4.1193 4.3499 5.2145 5.5741 6.0224 6.6380 7.8023 8.0863 11.8988 11.9783 14.9719 15.3102 17.3402 17.5792 19.5176 19.8285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2188 0.6846 ( 1187 PWs) bands (ev): -8.7336 -8.7122 1.6752 2.0689 2.4631 2.5444 2.9964 3.4504 3.9554 4.0413 4.4339 4.5558 4.8761 4.9994 5.5171 5.6799 7.5441 7.9176 11.4067 11.4607 16.0787 16.2234 17.2429 17.3421 18.1449 18.5857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2188 0.8367 ( 1187 PWs) bands (ev): -8.7336 -8.7122 1.6753 2.0689 2.4632 2.5444 2.9964 3.4504 3.9555 4.0413 4.4338 4.5558 4.8762 4.9994 5.5172 5.6799 7.5440 7.9174 11.4067 11.4608 16.0786 16.2232 17.2429 17.3421 18.1450 18.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2188 0.9889 ( 1184 PWs) bands (ev): -8.7591 -8.7252 1.5123 1.7417 2.1328 2.3801 2.8657 2.9924 3.6883 3.8510 4.1192 4.3499 5.2146 5.5742 6.0224 6.6381 7.8019 8.0859 11.8991 11.9785 14.9717 15.3100 17.3402 17.5792 19.5177 19.8285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2188-0.3803 ( 1178 PWs) bands (ev): -8.8321 -8.7938 1.3102 1.3773 1.9599 2.3001 2.6044 2.7894 3.3176 3.7757 4.0865 4.3363 5.4248 5.7750 6.8595 7.3889 8.0503 8.1510 11.5580 11.7334 14.9876 15.5189 17.9575 18.1525 20.3805 20.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2188-0.2282 ( 1179 PWs) bands (ev): -8.9451 -8.9148 1.2041 1.3455 1.9777 2.2578 2.4321 2.6981 3.3483 3.7913 4.0694 4.3159 5.5111 5.8382 7.3596 7.6593 8.1165 8.4759 10.4572 10.5991 15.6584 16.2054 18.7197 18.9472 21.2688 21.6961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2188-0.0761 ( 1177 PWs) bands (ev): -9.0311 -9.0148 1.2245 1.3276 2.0996 2.3585 2.4251 2.6020 3.5057 3.8213 4.0778 4.2353 5.5594 5.9093 7.6449 7.8067 8.1785 8.4541 9.5685 9.6294 16.0982 16.6657 19.3880 19.8693 22.0661 22.4480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2188 0.0761 ( 1177 PWs) bands (ev): -9.0311 -9.0148 1.2245 1.3276 2.0996 2.3585 2.4251 2.6020 3.5056 3.8213 4.0777 4.2354 5.5594 5.9093 7.6451 7.8069 8.1786 8.4541 9.5683 9.6292 16.0983 16.6658 19.3880 19.8693 22.0660 22.4479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2188 0.2282 ( 1179 PWs) bands (ev): -8.9451 -8.9148 1.2041 1.3455 1.9777 2.2578 2.4321 2.6980 3.3482 3.7913 4.0695 4.3160 5.5109 5.8381 7.3597 7.6595 8.1169 8.4762 10.4569 10.5988 15.6586 16.2057 18.7197 18.9472 21.2687 21.6961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3449 0.4814 ( 1182 PWs) bands (ev): -8.7370 -8.7074 1.5005 1.6568 2.0627 2.4048 2.6515 3.1038 3.6575 3.8461 4.1508 4.3801 4.9826 5.1994 6.5188 6.9487 7.8045 7.9756 12.2366 12.2992 14.4169 14.6937 17.6381 17.7488 19.8921 20.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3449 0.6335 ( 1183 PWs) bands (ev): -8.7227 -8.7063 1.6471 1.9914 2.3552 2.5009 2.9398 3.3174 3.8267 3.9754 4.3676 4.4427 4.7962 4.8699 5.9757 6.1115 7.6497 7.9379 11.6087 11.6980 15.4302 15.4644 17.3926 17.5753 19.1667 19.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3449 0.7856 ( 1184 PWs) bands (ev): -8.7403 -8.7168 1.6704 2.0120 2.4007 2.5132 3.0100 3.3446 3.8931 4.0520 4.3381 4.4642 5.0648 5.2012 5.5694 5.8340 7.5486 7.8969 11.2761 11.3811 16.0639 16.2145 17.2110 17.4922 18.3630 18.9964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3449 0.9378 ( 1186 PWs) bands (ev): -8.7604 -8.7232 1.4635 1.7383 2.2324 2.3557 2.8109 3.0901 3.6950 3.8798 4.1176 4.3085 5.3275 5.6226 6.1234 6.6604 7.6785 7.9949 11.7201 11.8823 15.1064 15.3806 16.9945 17.4079 19.4627 19.9255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3449 1.0899 ( 1188 PWs) bands (ev): -8.7983 -8.7592 1.1924 1.4367 2.0262 2.2525 2.4872 2.8611 3.3644 3.7385 4.1675 4.3213 5.5147 5.8064 6.9941 7.3584 7.9236 8.0685 12.2204 12.2950 14.2754 14.6555 17.3017 17.7284 20.0857 20.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3449-0.2793 ( 1179 PWs) bands (ev): -8.8735 -8.8459 1.1746 1.2434 2.0035 2.1935 2.4133 2.5682 3.4801 3.7359 4.2005 4.3267 5.5567 5.7812 7.3096 7.5452 8.1208 8.4901 11.4263 11.5450 14.5809 15.0514 17.6978 18.0451 20.9324 21.1022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3449-0.1271 ( 1183 PWs) bands (ev): -8.9504 -8.9380 1.2085 1.2585 2.1721 2.2456 2.4584 2.5315 3.6457 3.7944 4.2325 4.2872 5.4742 5.6741 7.4774 7.5527 8.3150 8.4378 10.3984 10.4578 15.0487 15.5508 18.2009 18.6414 22.0855 22.2256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3449 0.0250 ( 1174 PWs) bands (ev): -8.9729 -8.9533 1.2101 1.3497 2.1863 2.3281 2.5025 2.6505 3.5668 3.9428 4.1459 4.3716 5.4434 5.8165 7.3004 7.4837 8.1018 8.4552 9.9934 10.0632 15.2208 15.6997 18.9073 19.2937 21.5512 22.1912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3449 0.1771 ( 1174 PWs) bands (ev): -8.9108 -8.8779 1.1788 1.4682 2.0405 2.2255 2.5289 2.8564 3.3993 3.9150 4.1117 4.4654 5.4308 5.7519 6.9952 7.2389 8.1349 8.6028 10.4533 10.6214 15.0548 15.5232 18.6528 18.9980 20.8518 21.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3449 0.3293 ( 1186 PWs) bands (ev): -8.8077 -8.7703 1.2685 1.4543 1.9984 2.2836 2.5075 2.9850 3.4085 3.8132 4.1346 4.4368 5.2277 5.4700 7.0321 7.3401 7.8731 8.1842 11.5426 11.7733 14.6059 15.0920 18.0430 18.2806 20.1479 20.7896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5378-0.2260 ( 1184 PWs) bands (ev): -8.7128 -8.7035 1.6182 1.8424 2.1806 2.2472 2.8888 3.0968 3.7047 3.8575 4.0758 4.2508 4.9758 5.0671 6.5830 6.6835 7.7078 7.8582 11.8564 12.0139 15.0625 15.2753 17.5162 17.9139 19.9555 20.4961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5378-0.0739 ( 1187 PWs) bands (ev): -8.7566 -8.7328 1.6531 1.8639 2.2015 2.3120 2.9654 3.1942 3.7180 3.8843 4.0838 4.3834 5.2440 5.4237 6.0182 6.4329 7.6364 7.8622 11.2617 11.3690 15.9018 16.2422 17.5261 17.9476 19.2963 19.9679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5378 0.0783 ( 1184 PWs) bands (ev): -8.7834 -8.7459 1.3857 1.6933 2.1006 2.2724 2.7546 3.1307 3.5864 3.7645 4.0699 4.3332 5.4700 5.6681 6.5282 7.0046 7.6008 7.8708 11.4444 11.6137 15.4873 15.8248 17.2242 17.7022 19.7496 20.3279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5378 0.2304 ( 1183 PWs) bands (ev): -8.7927 -8.7551 1.0717 1.4767 1.9008 2.2077 2.3890 2.8965 3.3924 3.7119 4.1211 4.3278 5.5735 5.8019 7.3311 7.4336 7.8870 8.1907 12.1799 12.3202 14.4155 14.6948 17.0175 17.4827 20.2084 20.5352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5378 0.3825 ( 1174 PWs) bands (ev): -8.8188 -8.7956 1.0312 1.2360 1.8437 2.1013 2.3577 2.5403 3.5681 3.7120 4.1775 4.3314 5.6695 5.8848 7.1544 7.2956 8.5068 8.8035 12.3245 12.3957 13.9602 14.2585 16.8331 17.1421 20.9792 21.0407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5378-0.9867 ( 1173 PWs) bands (ev): -8.8649 -8.8579 1.1500 1.1739 2.0405 2.1178 2.4312 2.5361 3.7150 3.7504 4.2668 4.3212 5.6450 5.7276 7.0835 7.1366 8.6555 8.6843 11.4272 11.4954 14.3994 14.7912 16.9617 17.3200 21.8398 21.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5378-0.8345 ( 1176 PWs) bands (ev): -8.8958 -8.8730 1.2039 1.3047 2.1648 2.2765 2.5383 2.6690 3.6356 3.8680 4.3282 4.4516 5.5303 5.7677 6.9213 7.1388 7.9858 8.3889 10.8406 10.9258 14.6849 15.0624 17.8859 18.1726 20.9333 21.3298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5378-0.6824 ( 1174 PWs) bands (ev): -8.8567 -8.8214 1.1796 1.5036 2.0758 2.2297 2.6363 2.9302 3.4752 3.9481 4.2431 4.5673 5.4233 5.6626 6.6164 6.8133 8.0570 8.5468 10.8446 11.0564 14.6485 15.0010 18.2228 18.5207 20.3946 21.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5378-0.5303 ( 1183 PWs) bands (ev): -8.7720 -8.7357 1.2169 1.5254 2.0300 2.2118 2.5514 3.1994 3.5224 3.8490 4.0984 4.3611 5.1370 5.2236 7.0064 7.1810 7.8362 8.3011 11.6913 11.9914 14.3861 14.7551 17.5564 17.8398 20.6357 21.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5378-0.3781 ( 1186 PWs) bands (ev): -8.7113 -8.6868 1.4524 1.5721 2.0039 2.2580 2.6011 3.1725 3.6863 3.8298 4.0331 4.1440 5.0455 5.0663 7.0614 7.3308 7.6786 7.7454 12.5553 12.6686 14.2524 14.3942 17.3515 17.7026 20.1886 20.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4117-0.1250 ( 1184 PWs) bands (ev): -8.7891 -8.7646 1.5987 1.6603 1.9348 2.2125 2.8214 3.1396 3.5968 3.6553 3.9411 4.2397 5.3377 5.4364 6.6698 7.1134 7.6955 7.8236 11.2363 11.3490 16.3872 16.8952 17.8535 18.3084 20.3436 20.9243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4117 0.0272 ( 1185 PWs) bands (ev): -8.8357 -8.7995 1.3176 1.5712 1.9156 2.2159 2.7862 3.0182 3.4196 3.6903 4.0206 4.2454 5.6510 5.7915 6.8519 7.3674 7.5966 7.7651 11.2300 11.3035 16.3387 16.8103 17.8389 18.1774 20.3316 20.8732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4117 0.1793 ( 1186 PWs) bands (ev): -8.8313 -8.7973 1.0113 1.4451 1.7433 2.1570 2.4308 2.7810 3.4251 3.6893 4.0601 4.2541 5.6550 5.7812 7.4082 7.5103 8.0727 8.4314 11.7358 11.8550 15.3639 15.6985 17.0849 17.4037 20.8102 21.0869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4117 0.3314 ( 1179 PWs) bands (ev): -8.8097 -8.7921 0.9473 1.2031 1.6715 1.9760 2.3709 2.4923 3.5932 3.6924 4.1240 4.2622 5.7764 5.9280 7.1133 7.1858 8.9424 9.1624 12.4268 12.4905 14.4144 14.5889 16.3217 16.4848 21.3735 21.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4117 0.4836 ( 1174 PWs) bands (ev): -8.8116 -8.8050 1.0565 1.1159 1.8552 1.9605 2.4393 2.5092 3.6696 3.7324 4.2129 4.2954 5.8729 6.0601 6.7501 6.8404 8.9515 9.0342 12.3803 12.4069 14.2953 14.5022 15.9688 16.1858 21.6446 21.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4117-0.8856 ( 1176 PWs) bands (ev): -8.8300 -8.8030 1.1876 1.2378 2.0954 2.2006 2.5460 2.6478 3.6374 3.7414 4.3495 4.4907 5.8393 6.0673 6.5442 6.7592 7.9286 8.3565 11.7994 11.8502 14.6421 14.8911 16.7483 17.0015 20.3840 20.5527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4117-0.7335 ( 1176 PWs) bands (ev): -8.8050 -8.7676 1.2465 1.4469 2.1657 2.2407 2.6954 2.8879 3.5209 3.8542 4.4445 4.5933 5.5432 5.7349 6.4474 6.5826 7.6046 8.1564 11.5592 11.7379 14.6839 14.8865 17.7788 17.8890 19.3449 19.9419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4117-0.5813 ( 1187 PWs) bands (ev): -8.7406 -8.7057 1.2511 1.5469 2.0907 2.2050 2.6271 3.2925 3.6015 3.8472 4.0687 4.2806 5.0921 5.1515 6.8986 6.9882 7.7344 8.1846 12.0403 12.3349 14.6020 14.7924 16.9413 17.0793 20.6186 21.2158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4117-0.4292 ( 1190 PWs) bands (ev): -8.6940 -8.6742 1.4039 1.5503 1.9897 2.0989 2.6764 3.1154 3.7415 3.8038 3.8748 3.9675 5.0642 5.1039 7.3759 7.4328 7.5275 7.7657 12.8120 12.8895 14.6372 14.7187 16.5504 16.8330 21.2048 21.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4117-0.2771 ( 1191 PWs) bands (ev): -8.7139 -8.7097 1.5796 1.6680 1.9516 2.1060 2.7445 2.9823 3.6726 3.7303 3.8827 4.1380 5.0530 5.1814 7.1390 7.2388 7.7101 7.7793 12.0002 12.2169 15.3664 15.7323 17.2446 17.6617 20.8434 21.2778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2856-0.0239 ( 1179 PWs) bands (ev): -8.9081 -8.8736 1.3162 1.3686 1.8919 2.2022 2.7286 2.8429 3.3796 3.6717 3.9631 4.0863 5.7271 5.8358 7.1597 7.6636 7.7006 7.7990 10.8075 10.8797 17.5406 18.0272 18.9592 18.9877 21.0302 21.0956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2856 0.1282 ( 1188 PWs) bands (ev): -8.9088 -8.8794 1.0459 1.3142 1.7793 2.1200 2.4922 2.6302 3.4560 3.6847 4.0112 4.0975 5.7186 5.7540 7.5117 7.6231 8.1719 8.5058 11.1658 11.2024 16.6453 16.9636 17.8447 17.9360 21.6381 21.8419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2856 0.2804 ( 1191 PWs) bands (ev): -8.8535 -8.8418 0.9623 1.1410 1.6685 1.8809 2.3863 2.4407 3.6016 3.6630 4.0779 4.1292 5.7644 5.7750 7.3152 7.3580 9.1685 9.3168 11.7617 11.8067 15.6152 15.7582 16.5652 16.5851 22.0414 22.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8795 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2856 0.4325 ( 1178 PWs) bands (ev): -8.8095 -8.7976 0.9630 1.1396 1.6956 1.9035 2.4151 2.4652 3.6430 3.6710 4.1445 4.2263 5.9179 5.9300 6.9800 7.0229 9.1036 9.2556 12.4334 12.4603 14.8878 15.0527 15.7713 15.7733 21.6251 21.6719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2856 0.5846 ( 1190 PWs) bands (ev): -8.7964 -8.7650 1.0704 1.3236 1.9393 2.1936 2.4962 2.6554 3.5843 3.6581 4.2609 4.4564 6.0096 6.0910 6.6510 6.7514 7.9865 8.4039 12.3152 12.3455 15.0103 15.1607 15.9714 16.1445 20.2503 20.2656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2856-0.7846 ( 1190 PWs) bands (ev): -8.7724 -8.7337 1.3723 1.3853 2.2037 2.2904 2.7602 2.7739 3.5337 3.7500 4.5306 4.5588 5.6410 5.8568 6.6263 6.7233 7.0581 7.6948 12.0534 12.1031 15.0493 15.1116 17.1585 17.3408 18.9452 19.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2856-0.6324 ( 1186 PWs) bands (ev): -8.7241 -8.6917 1.3987 1.5621 2.1230 2.3102 2.6502 3.2082 3.6476 3.8091 4.2149 4.3370 5.1003 5.1013 6.9910 7.0079 7.2826 7.7419 12.2757 12.4220 15.0851 15.1113 16.7422 16.7562 19.7822 20.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2856-0.4803 ( 1198 PWs) bands (ev): -8.6908 -8.6760 1.4593 1.5593 2.0191 2.0354 2.7504 2.9911 3.7353 3.7833 3.8603 3.9673 5.0554 5.1271 7.4009 7.4170 7.5228 7.6897 12.7685 12.8216 15.1938 15.3794 16.1912 16.2937 21.3683 21.7621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2856-0.3282 ( 1197 PWs) bands (ev): -8.7299 -8.7223 1.4567 1.5838 1.8458 2.0902 2.5686 3.0013 3.6499 3.6502 3.7975 4.0628 5.0483 5.1978 7.4572 7.6420 7.7769 7.8261 11.8766 12.1525 15.8822 16.1877 17.1684 17.4417 21.8930 22.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2856-0.1760 ( 1194 PWs) bands (ev): -8.8323 -8.8060 1.3872 1.5540 1.8691 2.1942 2.5917 3.1488 3.4608 3.6060 3.8630 4.0844 5.2881 5.3583 7.3100 7.7563 7.7743 7.8906 10.9230 11.1271 17.0909 17.4390 18.4746 18.7148 21.4805 21.7428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1595 0.0772 ( 1188 PWs) bands (ev): -8.9973 -8.9728 1.1590 1.2358 1.8613 2.1261 2.4819 2.5767 3.4453 3.7342 3.9040 4.0599 5.7101 5.8265 7.7055 7.7989 8.1385 8.4347 10.3918 10.4543 17.3929 17.5824 19.6395 19.8910 21.6945 21.8642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1595 0.2293 ( 1201 PWs) bands (ev): -8.9301 -8.9240 1.0568 1.1216 1.7628 1.8986 2.3727 2.4385 3.5969 3.6551 3.9712 4.0923 5.6051 5.6998 7.6086 7.6484 9.1287 9.2056 10.8963 10.9489 16.1165 16.2408 18.2991 18.3552 22.7521 22.7880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.3234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1595 0.3814 ( 1197 PWs) bands (ev): -8.8497 -8.8323 0.9451 1.2035 1.6409 1.9538 2.3511 2.4759 3.5546 3.6893 4.0491 4.1796 5.6711 5.7898 7.4119 7.4744 8.9976 9.2113 11.7805 11.8672 15.1149 15.2991 17.0833 17.2417 21.7374 21.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1595 0.5336 ( 1183 PWs) bands (ev): -8.7972 -8.7624 1.0207 1.4411 1.8148 2.1831 2.4177 2.7741 3.4740 3.6679 4.1484 4.3631 5.7205 5.8835 7.1414 7.2571 8.0182 8.4032 12.1521 12.2718 14.8523 15.1440 16.4787 16.7885 20.4040 20.5954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1595 0.6857 ( 1179 PWs) bands (ev): -8.7624 -8.7236 1.3451 1.5534 2.1912 2.2966 2.7010 2.9653 3.5357 3.6986 4.3846 4.5270 5.5725 5.8252 6.6071 6.8982 7.2902 7.4960 11.9366 12.0453 15.1938 15.4038 16.7049 17.0025 19.4868 19.6277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1595-0.6835 ( 1186 PWs) bands (ev): -8.7234 -8.6945 1.5718 1.6409 2.1648 2.4424 2.7113 3.1350 3.7302 3.8241 4.3406 4.4459 5.0175 5.1272 6.6281 6.9695 7.3237 7.4111 12.0509 12.1045 15.2441 15.2960 16.9961 17.0946 19.5140 19.7912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1595-0.5314 ( 1188 PWs) bands (ev): -8.6987 -8.6895 1.5794 1.6456 2.0403 2.1061 2.8021 2.9713 3.7141 3.7703 3.9476 4.1032 5.0354 5.1307 7.1086 7.2259 7.6080 7.6518 12.3417 12.4911 15.0540 15.3066 16.9066 17.2547 20.6169 21.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1595-0.3792 ( 1198 PWs) bands (ev): -8.7497 -8.7365 1.3938 1.5638 1.8373 2.1188 2.4980 3.0639 3.5989 3.6516 3.8102 4.0575 5.0580 5.1951 7.4993 7.7506 7.8660 7.9403 11.5851 11.9004 15.6760 16.0814 17.8689 18.3472 21.8360 22.2754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1595-0.2271 ( 1199 PWs) bands (ev): -8.8695 -8.8408 1.2299 1.5147 1.8603 2.2179 2.4172 3.1793 3.3762 3.6150 3.8585 3.9964 5.2124 5.3035 7.7836 7.9142 8.0287 8.2633 10.4097 10.7009 16.9752 17.2873 19.5202 19.9481 21.9684 22.2414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1595-0.0750 ( 1192 PWs) bands (ev): -8.9758 -8.9430 1.2286 1.3835 1.8990 2.2245 2.4793 2.8948 3.3321 3.7092 3.8920 4.0344 5.6503 5.7998 7.5674 7.7992 7.9424 8.1187 10.0853 10.2637 18.1101 18.3955 20.2659 20.6535 21.0011 21.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0501 0.2673 ( 1191 PWs) bands (ev): -8.8722 -8.8675 1.0529 1.0855 1.7353 1.8793 2.2790 2.3556 3.6301 3.6432 4.0449 4.1701 5.5223 5.6238 7.8813 7.9345 9.2063 9.2283 11.3191 11.4561 14.4053 14.6554 18.8933 18.9938 22.2050 22.2131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3125 0.0826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0501 0.4195 ( 1182 PWs) bands (ev): -8.8220 -8.7988 0.9355 1.2628 1.6477 1.9743 2.2511 2.4895 3.4912 3.7590 4.0620 4.1905 5.5585 5.7096 7.7794 7.8846 8.7618 9.0464 12.2334 12.3987 13.6146 13.8676 18.1253 18.5894 20.8458 21.1555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0501 0.5716 ( 1186 PWs) bands (ev): -8.7964 -8.7584 1.0811 1.4492 1.9312 2.1812 2.3610 2.8810 3.3571 3.7511 4.1028 4.2527 5.5166 5.7517 7.4062 7.6098 7.9993 8.1987 12.3760 12.4569 13.9722 14.2713 17.4125 17.9831 20.0563 20.4679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0501 0.7237 ( 1182 PWs) bands (ev): -8.7700 -8.7316 1.3949 1.5694 2.1076 2.3326 2.7805 2.8939 3.4965 3.7908 4.1925 4.3991 5.3443 5.7079 6.3445 6.9340 7.8036 7.9831 12.1256 12.1692 14.6104 14.9659 17.1983 17.4501 19.9470 20.2019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0501 0.8758 ( 1187 PWs) bands (ev): -8.7248 -8.6996 1.5035 1.6693 2.0347 2.3662 2.6328 3.1394 3.6857 3.8449 4.1202 4.2701 4.9641 5.1012 6.6532 7.0192 7.8269 7.9892 12.3454 12.4231 14.2495 14.4827 17.7849 18.0156 19.8786 20.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0501-0.4933 ( 1187 PWs) bands (ev): -8.6952 -8.6885 1.4535 1.5837 1.9364 2.0159 2.7533 2.8725 3.7027 3.7999 3.9695 4.0591 5.0619 5.1072 7.2051 7.2859 8.0160 8.1208 12.5642 12.8796 13.6778 14.0129 18.4833 19.0363 20.1668 20.7908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0501-0.3412 ( 1191 PWs) bands (ev): -8.7469 -8.7267 1.2799 1.4676 1.8346 2.1117 2.4425 3.0939 3.6132 3.7144 3.8807 4.0457 5.0699 5.1554 7.5830 7.8802 8.1014 8.2005 11.4863 11.8845 14.5449 15.0245 19.4218 19.5291 21.3730 21.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0501-0.1891 ( 1178 PWs) bands (ev): -8.8525 -8.8193 1.1977 1.4692 1.8638 2.2519 2.3869 3.1209 3.3699 3.7191 3.9151 4.1689 5.1714 5.3397 7.6834 7.9294 8.1384 8.3114 10.5943 10.8843 15.6982 16.1478 19.5281 20.0475 20.8266 21.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0501-0.0369 ( 1189 PWs) bands (ev): -8.9339 -8.8998 1.2224 1.3487 1.9005 2.2712 2.4546 2.7856 3.2698 3.7700 3.9681 4.2395 5.5063 5.8165 7.3720 7.7565 8.1344 8.3068 10.5007 10.6775 16.3034 16.8078 19.0886 19.1154 21.1886 21.4933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0501 0.1152 ( 1187 PWs) bands (ev): -8.9353 -8.9127 1.1170 1.2264 1.8443 2.1196 2.3760 2.5104 3.4301 3.7279 4.0062 4.1849 5.5027 5.6909 7.8712 7.9976 8.3938 8.6583 10.7768 10.8957 15.5153 15.8749 19.1497 19.4744 21.5078 21.5689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0760 0.3684 ( 1179 PWs) bands (ev): -8.8405 -8.8126 1.0097 1.2811 1.7911 2.0513 2.3007 2.5555 3.4386 3.7528 4.0834 4.1924 5.5296 5.6952 7.7783 7.9253 8.4066 8.7206 11.9143 12.0794 14.0022 14.3491 18.2052 18.7081 20.6580 20.9447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0760 0.5205 ( 1188 PWs) bands (ev): -8.7919 -8.7521 1.1267 1.5190 1.9717 2.1942 2.3926 3.0217 3.3192 3.8048 4.0422 4.1837 5.4651 5.6903 7.2898 7.7463 7.8615 8.1319 12.2769 12.3916 14.0588 14.3679 17.6027 18.4292 19.5127 20.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0760 0.6726 ( 1186 PWs) bands (ev): -8.7645 -8.7272 1.4603 1.7301 2.1901 2.3538 2.8109 3.0371 3.6996 3.8722 4.0804 4.2641 5.3273 5.6663 6.0905 6.6927 7.7495 8.0788 11.8381 11.9606 14.9976 15.2998 17.1790 17.6345 19.2236 19.7225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0760 0.8248 ( 1185 PWs) bands (ev): -8.7314 -8.7085 1.5987 1.9150 2.2037 2.4276 2.8621 3.2013 3.7796 3.9055 4.2097 4.3983 4.8938 5.1023 6.0651 6.3928 7.7638 8.0541 11.9015 11.9451 14.9804 15.1723 17.6369 17.7379 19.3032 19.5080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0760 0.9769 ( 1183 PWs) bands (ev): -8.7086 -8.6953 1.5300 1.7956 2.0623 2.1987 2.8244 3.0548 3.6901 3.8318 4.1105 4.1734 4.9677 5.0132 6.6752 6.8286 7.9330 8.1421 12.4119 12.4857 14.1170 14.2482 18.5140 18.5584 19.6433 19.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0760-0.3923 ( 1185 PWs) bands (ev): -8.7497 -8.7229 1.3354 1.5016 1.8874 2.2234 2.4734 3.1365 3.5848 3.7749 3.9565 4.1510 5.0550 5.1733 7.2628 7.6371 8.0293 8.1266 11.7864 12.1269 14.2672 14.7577 18.7209 19.1631 20.1651 20.8217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0760-0.2401 ( 1176 PWs) bands (ev): -8.8515 -8.8160 1.1667 1.4842 1.8943 2.2282 2.4034 3.1055 3.3788 3.7694 3.9619 4.2879 5.1753 5.3574 7.5902 7.8288 8.0174 8.4774 10.6851 10.9522 15.1976 15.6762 18.8358 19.4057 21.0990 22.1096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0760-0.0880 ( 1177 PWs) bands (ev): -8.9493 -8.9168 1.1802 1.4398 1.9647 2.2461 2.4367 2.8380 3.3220 3.8391 4.0136 4.3446 5.4568 5.7838 7.3364 7.6101 8.1676 8.5968 10.1571 10.3188 15.7834 16.3021 19.0347 19.3482 21.2088 21.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0760 0.0641 ( 1185 PWs) bands (ev): -8.9715 -8.9522 1.1975 1.2672 2.0091 2.2154 2.4152 2.5446 3.4815 3.7456 4.1051 4.2468 5.5083 5.7434 7.6465 7.8376 8.2841 8.5637 10.3031 10.4010 15.6028 16.1356 18.6575 19.0688 21.9511 22.1785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0760 0.2162 ( 1185 PWs) bands (ev): -8.9139 -8.9034 1.1222 1.1750 1.9112 2.0162 2.3710 2.3999 3.5931 3.6666 4.1185 4.1868 5.5162 5.5924 7.7921 7.8628 8.8066 8.8966 10.9006 11.0238 14.8115 15.2121 18.4510 18.7898 22.1395 22.1851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2021 0.4694 ( 1189 PWs) bands (ev): -8.7854 -8.7453 1.2393 1.5102 2.0675 2.2712 2.5394 2.9637 3.3834 3.7525 4.1554 4.3152 5.4781 5.7778 6.7992 7.2529 7.8629 8.0238 12.2072 12.2806 14.3786 14.7177 17.1958 17.6362 19.9720 20.2966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2021 0.6216 ( 1186 PWs) bands (ev): -8.7550 -8.7205 1.5408 1.8139 2.2778 2.4007 2.9179 3.1095 3.7881 3.9781 4.1218 4.3211 5.2721 5.5491 5.9079 6.4121 7.6338 7.9725 11.5473 11.7083 15.4125 15.6694 16.9833 17.3746 19.1787 19.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2021 0.7737 ( 1181 PWs) bands (ev): -8.7350 -8.7152 1.6807 2.0382 2.4418 2.5218 3.0017 3.4065 3.8757 4.0467 4.3928 4.5043 4.9442 5.0609 5.6104 5.8012 7.5508 7.8887 11.2882 11.3748 16.0317 16.1935 17.2860 17.5779 18.3467 18.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2021 0.9258 ( 1185 PWs) bands (ev): -8.7220 -8.7031 1.6190 1.9381 2.2661 2.4831 2.8802 3.2465 3.8147 3.9432 4.3000 4.3898 4.8246 4.9396 6.0947 6.3146 7.6949 7.9618 11.7918 11.8803 15.1469 15.1726 17.4407 17.5845 19.4538 19.7955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2021 1.0780 ( 1182 PWs) bands (ev): -8.7491 -8.7165 1.4519 1.5613 2.0295 2.3770 2.5941 3.0704 3.5750 3.8328 4.1354 4.3926 5.0454 5.2733 6.6790 7.1224 7.8381 7.9617 12.1786 12.3227 14.3414 14.7157 17.7211 17.8522 19.9310 20.3311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2021-0.2912 ( 1182 PWs) bands (ev): -8.8330 -8.7955 1.2261 1.4564 2.0029 2.2510 2.5056 2.9571 3.3857 3.8227 4.1367 4.4504 5.2850 5.5376 7.0490 7.3341 7.9152 8.3183 11.2611 11.4846 14.7390 15.2242 18.1799 18.4497 20.3030 21.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2021-0.1391 ( 1173 PWs) bands (ev): -8.9331 -8.9029 1.1814 1.4523 2.0693 2.2451 2.5326 2.8133 3.4285 3.9588 4.0912 4.4548 5.4575 5.8075 7.0217 7.2373 8.1700 8.6241 10.2496 10.3928 15.1247 15.5914 18.7997 19.1651 21.0003 21.9358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2021 0.0130 ( 1180 PWs) bands (ev): -8.9751 -8.9591 1.2198 1.3132 2.2104 2.3421 2.4871 2.5942 3.6138 3.8991 4.1875 4.3348 5.4321 5.7754 7.4105 7.5722 8.1070 8.3798 10.0235 10.0744 15.2111 15.6975 18.7778 19.1854 21.8340 22.2726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2021 0.1652 ( 1181 PWs) bands (ev): -8.9344 -8.9192 1.1983 1.2504 2.1240 2.2142 2.4381 2.5400 3.6120 3.7753 4.2223 4.2997 5.5027 5.6789 7.4192 7.5515 8.3041 8.5170 10.6172 10.6922 14.9531 15.4532 18.0317 18.4563 21.8355 22.0296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2021 0.3173 ( 1183 PWs) bands (ev): -8.8522 -8.8207 1.1603 1.2720 1.9868 2.2057 2.4186 2.6040 3.4387 3.7300 4.1940 4.3296 5.5613 5.8085 7.2834 7.5299 8.0390 8.4060 11.6933 11.8197 14.4497 14.9063 17.6137 17.9580 20.6635 20.8036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3282 0.5705 ( 1182 PWs) bands (ev): -8.7392 -8.7093 1.5887 1.8107 2.2962 2.4461 2.9710 3.0971 3.8129 3.9096 4.3357 4.5144 5.0618 5.2902 6.0128 6.4172 7.5106 7.7364 11.5008 11.6580 15.5140 15.6768 16.8937 17.0214 19.8154 20.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3282 0.7226 ( 1183 PWs) bands (ev): -8.7328 -8.7186 1.7190 1.9991 2.5421 2.6736 3.0415 3.4118 4.0657 4.1423 4.4758 4.6400 4.8057 4.8651 5.6519 5.7344 7.4154 7.6956 10.8355 10.9411 16.4732 16.6021 17.0790 17.2114 18.8909 19.5594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3282 0.8748 ( 1184 PWs) bands (ev): -8.7348 -8.7132 1.6773 1.9394 2.4274 2.5780 3.0226 3.2810 3.9448 4.0916 4.4235 4.5667 4.8576 5.0200 5.8182 6.0171 7.4592 7.7231 11.0742 11.2181 16.1273 16.2517 16.9290 16.9711 19.4582 19.9805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3282 1.0269 ( 1179 PWs) bands (ev): -8.7503 -8.7142 1.4711 1.6344 2.1916 2.3574 2.8704 2.9437 3.6176 3.7872 4.3226 4.5054 5.2551 5.5493 6.2754 6.7736 7.5589 7.7128 11.9587 12.0559 14.9634 15.1853 16.9962 17.1766 19.7502 19.9975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3282 1.1790 ( 1177 PWs) bands (ev): -8.8067 -8.7686 1.3093 1.3461 2.1148 2.2809 2.6170 2.7664 3.4445 3.7689 4.3394 4.5072 5.5340 5.8466 6.7198 6.9873 7.6005 8.0305 11.8867 12.0035 14.5557 14.9363 17.5298 17.6896 19.6517 19.9521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3282-0.1902 ( 1178 PWs) bands (ev): -8.8930 -8.8662 1.2011 1.3590 2.1486 2.2829 2.5806 2.7226 3.5840 3.9037 4.3174 4.4960 5.5217 5.8113 6.8022 7.0321 7.9443 8.3984 10.7745 10.8892 14.7018 15.0689 18.1298 18.3775 20.6369 21.1862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3282-0.0380 ( 1172 PWs) bands (ev): -8.9459 -8.9349 1.2324 1.2892 2.3545 2.4163 2.5600 2.6210 3.8429 4.0506 4.2902 4.4335 5.2265 5.6050 7.3133 7.4282 8.0017 8.1774 9.9881 10.0186 14.8026 15.1407 18.7068 19.0103 21.8159 22.1918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3282 0.1141 ( 1176 PWs) bands (ev): -8.9277 -8.9092 1.2050 1.3344 2.2366 2.3571 2.5834 2.6786 3.7142 4.0124 4.2814 4.4747 5.3654 5.6857 7.0360 7.2199 8.0140 8.3727 10.2659 10.3418 14.7670 15.1156 18.4572 18.7537 21.2690 21.8478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3282 0.2662 ( 1176 PWs) bands (ev): -8.8495 -8.8157 1.2327 1.3499 2.1216 2.2498 2.5762 2.7413 3.4888 3.8164 4.3375 4.5048 5.5826 5.8884 6.7097 6.9826 7.7657 8.2665 11.3674 11.5016 14.6195 15.0049 17.8301 18.0053 20.0309 20.4789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3282 0.4184 ( 1181 PWs) bands (ev): -8.7724 -8.7335 1.3750 1.4563 2.1313 2.3173 2.7316 2.8329 3.4751 3.7582 4.3314 4.5063 5.4154 5.7288 6.5728 6.9534 7.5816 7.7830 12.1614 12.1894 14.6281 14.9448 17.2181 17.4158 19.5956 19.8093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5545-0.1369 ( 1183 PWs) bands (ev): -8.7272 -8.7206 1.7465 1.8988 2.4706 2.6105 3.0182 3.2558 3.9467 4.0383 4.3216 4.4198 4.9577 4.9911 6.0908 6.1230 7.3967 7.5270 10.8977 10.9736 16.3037 16.4712 17.0995 17.2944 19.9940 20.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5545 0.0152 ( 1182 PWs) bands (ev): -8.7511 -8.7279 1.7133 1.8559 2.3502 2.5013 3.1209 3.2424 3.8023 4.1506 4.2302 4.4892 5.2206 5.2388 6.0182 6.2208 7.3527 7.5316 10.7221 10.8621 16.2972 16.5466 17.1798 17.3540 19.9180 20.5623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5545 0.1674 ( 1182 PWs) bands (ev): -8.7621 -8.7247 1.4007 1.6723 2.2215 2.2847 2.7586 3.1324 3.6053 3.7152 4.2928 4.4959 5.5080 5.6740 6.5374 6.9219 7.3253 7.4750 11.5113 11.6941 15.5723 15.8545 16.6273 16.9350 19.9095 20.1494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5545 0.3195 ( 1184 PWs) bands (ev): -8.7883 -8.7513 1.1799 1.3851 2.0783 2.2628 2.5285 2.7684 3.5075 3.6793 4.3299 4.4991 5.7878 6.0333 6.7620 6.9235 7.4920 7.9891 12.2216 12.2473 14.8088 15.0482 16.5688 16.8948 19.7120 19.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5545 0.4716 ( 1177 PWs) bands (ev): -8.8460 -8.8237 1.2026 1.2167 2.1249 2.1969 2.5627 2.6466 3.6971 3.7800 4.3606 4.4835 5.7839 5.9639 6.5792 6.7599 8.0408 8.4102 11.5305 11.5829 14.6384 14.8798 16.8907 17.1220 20.7182 20.9212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5545-0.8976 ( 1181 PWs) bands (ev): -8.8965 -8.8916 1.2221 1.2374 2.3060 2.3276 2.6152 2.6646 3.9530 3.9851 4.4438 4.4619 5.3639 5.4765 7.0100 7.0197 8.1662 8.1868 10.4984 10.5017 14.6708 14.8651 17.8014 17.9857 21.8582 21.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5545-0.7454 ( 1173 PWs) bands (ev): -8.8995 -8.8779 1.1888 1.3843 2.1937 2.4177 2.7238 2.7769 3.7932 4.1881 4.3297 4.6226 5.3156 5.5689 6.6725 6.8365 8.0242 8.4350 10.1915 10.3175 14.6654 14.8401 18.4764 18.7330 20.7808 21.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5545-0.5933 ( 1177 PWs) bands (ev): -8.8336 -8.7982 1.1890 1.5002 2.0960 2.2803 2.7366 2.9290 3.5545 3.9639 4.3924 4.6219 5.5554 5.7279 6.2834 6.4033 7.9448 8.4516 11.0018 11.2206 14.6411 14.8308 18.0246 18.2577 19.9182 20.7603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5545-0.4412 ( 1188 PWs) bands (ev): -8.7544 -8.7173 1.3535 1.5032 2.1484 2.3025 2.6551 3.0501 3.5506 3.8215 4.3796 4.5263 5.2139 5.3337 6.7933 6.8794 7.3584 7.8454 12.0603 12.2134 14.7767 14.9541 17.2960 17.3910 19.3357 19.7779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5545-0.2890 ( 1183 PWs) bands (ev): -8.7199 -8.6953 1.6208 1.7250 2.2071 2.4855 2.7553 3.1644 3.8088 3.8511 4.3282 4.4192 4.9689 5.0675 6.4900 6.8278 7.3460 7.4323 11.8321 11.9229 15.4866 15.4961 16.9607 17.0690 19.6777 19.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4284-0.0358 ( 1183 PWs) bands (ev): -8.7749 -8.7494 1.6789 1.7792 2.1889 2.2339 3.1248 3.1503 3.6885 3.8372 4.0582 4.3868 5.4911 5.5083 6.2539 6.6087 7.4420 7.5446 10.9160 10.9941 16.3849 16.8026 17.5959 17.7211 20.6973 20.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4284 0.1163 ( 1184 PWs) bands (ev): -8.7918 -8.7542 1.2950 1.6694 2.0407 2.2091 2.7150 3.1823 3.5255 3.6439 4.1456 4.3950 5.6534 5.6776 6.9803 7.3046 7.3344 7.4814 11.3331 11.5030 15.9397 16.4237 16.8322 16.9328 20.5063 20.7013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4284 0.2684 ( 1194 PWs) bands (ev): -8.7926 -8.7580 1.0361 1.4296 1.8547 2.1915 2.4596 2.7556 3.5220 3.6381 4.1940 4.4037 5.8636 5.9235 6.9486 7.0661 7.9461 8.3547 12.1809 12.2811 15.2106 15.5046 16.0784 16.1742 20.2806 20.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4284 0.4205 ( 1184 PWs) bands (ev): -8.8125 -8.7950 1.0599 1.1947 1.9071 2.0737 2.5132 2.5565 3.6962 3.6991 4.2394 4.3857 6.1548 6.1720 6.4569 6.4995 8.5673 8.8077 12.2597 12.2626 14.8584 14.9446 15.7425 15.8319 21.1337 21.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4284 0.5727 ( 1176 PWs) bands (ev): -8.8486 -8.8428 1.1750 1.1781 2.1414 2.1475 2.6069 2.6126 3.8290 3.8304 4.3695 4.4204 5.8595 5.8927 6.5113 6.5446 8.4405 8.5378 11.3861 11.3961 14.7992 14.8078 16.6224 16.6471 21.6278 21.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4284-0.7965 ( 1176 PWs) bands (ev): -8.8624 -8.8364 1.1966 1.3611 2.1566 2.3372 2.7406 2.7582 3.7332 3.9618 4.5230 4.5684 5.6745 5.7395 6.3957 6.5689 7.8290 8.3087 10.8352 10.9605 14.7419 14.7642 17.9238 18.0132 20.2458 20.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4284-0.6444 ( 1173 PWs) bands (ev): -8.8114 -8.7745 1.1792 1.5493 2.0820 2.2796 2.7753 3.0398 3.5708 3.9885 4.3923 4.6125 5.5103 5.5347 6.2062 6.2505 8.0270 8.5215 11.0579 11.3253 14.7187 14.7528 17.7959 17.9424 20.1445 20.9822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4284-0.4922 ( 1190 PWs) bands (ev): -8.7367 -8.7017 1.2721 1.5540 2.1368 2.2095 2.6645 3.2809 3.6136 3.8413 4.1315 4.3116 5.0972 5.1484 6.8381 6.8517 7.6579 8.1192 12.0752 12.3429 14.8810 14.9220 16.7752 16.8026 20.3563 20.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4284-0.3401 ( 1181 PWs) bands (ev): -8.7026 -8.6829 1.5832 1.6248 2.0957 2.2804 2.7230 3.1526 3.7603 3.7736 4.0519 4.1650 5.0283 5.0855 7.0197 7.2288 7.3483 7.4143 12.3667 12.3829 15.4313 15.5096 16.5263 16.5868 20.1423 20.4392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4284-0.1880 ( 1192 PWs) bands (ev): -8.7254 -8.7219 1.7434 1.8049 2.2638 2.2640 3.0259 3.0475 3.7720 3.8126 4.0265 4.3087 5.0788 5.1931 6.5689 6.6387 7.4882 7.5457 11.3967 11.4688 16.2403 16.5681 17.0501 17.1232 20.5316 20.7435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3023 0.0652 ( 1183 PWs) bands (ev): -8.8388 -8.8017 1.2282 1.5426 1.8926 2.2095 2.6819 3.0074 3.3868 3.6926 4.0293 4.2451 5.6520 5.7760 7.1121 7.5350 7.5992 7.7640 11.3191 11.4085 16.1384 16.5767 17.6670 18.0157 20.5061 20.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3023 0.2173 ( 1184 PWs) bands (ev): -8.8256 -8.7945 0.9677 1.4018 1.6866 2.1241 2.3906 2.6817 3.4654 3.6880 4.0737 4.2585 5.6764 5.8088 7.3478 7.4508 8.3340 8.6777 11.9089 12.0245 15.0968 15.3968 16.8837 17.1684 20.9056 21.1301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3023 0.3695 ( 1177 PWs) bands (ev): -8.8067 -8.7946 0.9758 1.1415 1.7154 1.9275 2.3836 2.4743 3.6261 3.6995 4.1463 4.2592 5.8102 5.9692 7.0229 7.0848 9.0549 9.2093 12.5410 12.5791 14.2784 14.4043 16.1729 16.3177 21.5480 21.5878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3023 0.5216 ( 1175 PWs) bands (ev): -8.8181 -8.8059 1.0655 1.1601 1.8956 2.0353 2.4612 2.5373 3.6739 3.7346 4.2262 4.3441 5.8746 6.0713 6.6806 6.7968 8.7415 8.9064 12.2224 12.2532 14.4007 14.6488 16.0343 16.2855 21.4386 21.4699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3023 0.6737 ( 1174 PWs) bands (ev): -8.8288 -8.7981 1.2430 1.2555 2.1460 2.2267 2.5897 2.6901 3.6013 3.7654 4.4101 4.5195 5.8160 6.0671 6.4828 6.7296 7.7042 8.2159 11.6942 11.7708 14.6752 14.9083 17.0972 17.3119 20.0004 20.2435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3023-0.6954 ( 1183 PWs) bands (ev): -8.7910 -8.7530 1.2422 1.4939 2.1603 2.2243 2.6861 2.9936 3.5200 3.8702 4.3986 4.5787 5.3878 5.5156 6.5305 6.6408 7.6662 8.1972 11.5988 11.8138 14.6690 14.8679 17.6553 17.7858 19.5401 20.1748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3023-0.5433 ( 1186 PWs) bands (ev): -8.7246 -8.6925 1.2706 1.5469 2.0586 2.1908 2.6209 3.3386 3.6524 3.8205 3.9432 4.1628 5.0653 5.1200 7.0386 7.1172 7.6947 8.1107 12.2701 12.5621 14.5790 14.7524 16.7352 16.8929 20.9166 21.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3023-0.3912 ( 1192 PWs) bands (ev): -8.6920 -8.6773 1.4687 1.5595 1.9799 2.0709 2.7218 3.0057 3.7267 3.7913 3.8912 3.9932 5.0559 5.1226 7.3571 7.4511 7.5907 7.6744 12.7320 12.8346 14.7055 14.9067 16.6574 16.9855 21.1382 21.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3023-0.2391 ( 1195 PWs) bands (ev): -8.7317 -8.7225 1.5933 1.6951 1.9429 2.1487 2.7246 3.0602 3.6496 3.7174 3.8781 4.1753 5.0785 5.2112 7.0225 7.2058 7.7215 7.8082 11.7480 11.9524 15.6524 16.0460 17.4414 17.8760 20.7516 21.2068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3023-0.0869 ( 1184 PWs) bands (ev): -8.8054 -8.7770 1.5597 1.6357 1.9349 2.2163 2.8720 3.0954 3.5577 3.6629 3.9696 4.2461 5.4575 5.5744 6.5822 7.0980 7.6747 7.8139 11.1696 11.2525 16.5089 17.0385 17.9504 18.3707 20.1874 20.7829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1762 0.1663 ( 1192 PWs) bands (ev): -8.8797 -8.8529 1.0032 1.2855 1.7246 2.0893 2.3491 2.5846 3.4222 3.7508 3.9745 4.1814 5.5475 5.7151 7.7467 7.8391 8.4270 8.7325 11.3901 11.5063 15.2114 15.4793 18.4125 18.8786 20.9685 21.3094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1762 0.3184 ( 1187 PWs) bands (ev): -8.8301 -8.8240 0.9847 1.0784 1.6639 1.8427 2.2767 2.3931 3.6105 3.6854 4.0666 4.1995 5.6049 5.7659 7.5899 7.6203 9.2864 9.3680 12.0049 12.1278 14.1134 14.2675 17.6717 17.7736 21.8823 21.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1762 0.4705 ( 1180 PWs) bands (ev): -8.8104 -8.7925 0.9616 1.1981 1.6969 1.9846 2.3049 2.4737 3.5726 3.7194 4.1246 4.2627 5.6567 5.8529 7.3409 7.4284 8.8996 9.1252 12.6004 12.6319 13.6657 13.8360 17.0048 17.2476 21.2859 21.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1762 0.6227 ( 1180 PWs) bands (ev): -8.8066 -8.7718 1.1302 1.3378 2.0030 2.2373 2.4313 2.7027 3.4704 3.7005 4.2419 4.4078 5.6509 5.9163 7.0353 7.2414 7.8363 8.2473 12.2522 12.2965 14.3041 14.6414 16.9433 17.3139 20.1644 20.2854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1762 0.7748 ( 1177 PWs) bands (ev): -8.7772 -8.7387 1.3716 1.4260 2.1132 2.3142 2.6583 2.8850 3.4704 3.7876 4.3230 4.5302 5.3407 5.6123 6.7020 6.9860 7.5716 7.8746 12.0563 12.1670 14.5582 14.9042 17.5115 17.5775 19.5240 19.8701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1762-0.5944 ( 1186 PWs) bands (ev): -8.7210 -8.6925 1.3791 1.5401 1.9967 2.2565 2.5592 3.2056 3.6486 3.8259 4.0258 4.1765 5.0573 5.0960 7.1653 7.3729 7.6374 7.8327 12.4369 12.6514 14.1834 14.4452 17.3359 17.6686 20.2905 20.8891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1762-0.4423 ( 1192 PWs) bands (ev): -8.6891 -8.6807 1.4394 1.4921 1.8767 2.0119 2.6940 2.8783 3.7214 3.8077 3.8889 3.9832 5.0781 5.1420 7.4708 7.5502 7.8486 7.8780 12.7125 13.0055 13.9315 14.2638 17.5529 18.0342 21.4289 22.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1762-0.2901 ( 1191 PWs) bands (ev): -8.7400 -8.7256 1.3820 1.5296 1.8478 2.1094 2.5047 3.0531 3.6226 3.6966 3.8506 4.0699 5.0640 5.1744 7.4352 7.6844 7.9842 8.0753 11.6404 11.9987 14.9614 15.4118 18.5229 19.0836 21.1261 21.6711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1762-0.1380 ( 1187 PWs) bands (ev): -8.8348 -8.8038 1.3562 1.4959 1.8745 2.2497 2.5585 3.0825 3.4106 3.6911 3.9297 4.1528 5.2802 5.4459 7.1517 7.6696 7.9446 8.0821 10.9648 11.1911 16.1871 16.6546 19.0187 19.6707 20.1200 20.6819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1762 0.0141 ( 1187 PWs) bands (ev): -8.8920 -8.8562 1.2408 1.3611 1.8735 2.2463 2.6044 2.7979 3.2946 3.7500 3.9558 4.1876 5.5903 5.8397 7.2042 7.7248 7.9019 8.0259 11.0260 11.1435 16.3660 16.7652 18.7400 19.3438 20.1142 20.7224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0668-0.3564 ( 1176 PWs) bands (ev): -8.8139 -8.8139 1.0248 1.0248 1.7352 1.7352 2.2652 2.2652 3.6654 3.6654 4.1402 4.1402 5.6356 5.6356 7.8770 7.8770 9.3540 9.3540 12.5116 12.5116 13.1123 13.1123 18.5352 18.5352 21.8127 21.8127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0668-0.2043 ( 1180 PWs) bands (ev): -8.8351 -8.8118 0.9768 1.2437 1.7334 1.9819 2.2714 2.4785 3.4896 3.7501 4.0887 4.1770 5.5472 5.6783 7.8140 7.9371 8.6630 8.9477 12.0177 12.1910 13.7355 14.0468 18.2827 18.7349 20.8782 21.1288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0668-0.0522 ( 1177 PWs) bands (ev): -8.8449 -8.8081 1.1833 1.3454 1.9372 2.2430 2.4800 2.7213 3.3158 3.7560 4.0931 4.2741 5.5065 5.7951 7.2405 7.6086 8.0878 8.2085 11.6642 11.8155 14.7416 15.2086 17.9480 18.3357 20.4178 20.6448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0668 0.1000 ( 1183 PWs) bands (ev): -8.8054 -8.7693 1.3448 1.4509 1.9442 2.3211 2.5354 2.9716 3.3985 3.7971 4.0458 4.3451 5.2251 5.5033 6.9125 7.4147 8.0351 8.1327 11.5397 11.7675 14.8859 15.4092 18.2678 18.3319 20.2752 20.6266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0668 0.2521 ( 1188 PWs) bands (ev): -8.7309 -8.7086 1.3360 1.4947 1.8686 2.1493 2.5003 3.1048 3.6448 3.7681 3.9344 4.0865 5.0606 5.1380 7.3448 7.6640 8.0438 8.1474 11.9507 12.3302 14.0048 14.4951 18.8386 19.2996 20.2999 20.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0668-1.1171 ( 1200 PWs) bands (ev): -8.6850 -8.6850 1.4030 1.4030 1.8983 1.8983 2.7377 2.7377 3.7668 3.7668 3.9700 3.9700 5.1275 5.1275 7.5157 7.5157 8.1875 8.1875 12.8946 12.8946 13.3902 13.3902 19.1256 19.1256 21.3233 21.3233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1929-0.2554 ( 1184 PWs) bands (ev): -8.8138 -8.7858 0.9434 1.3255 1.6765 2.0254 2.2629 2.5770 3.4517 3.7676 4.0653 4.1988 5.5532 5.7240 7.7437 7.8659 8.5355 8.8588 12.4004 12.5395 13.5591 13.8217 17.9269 18.4753 20.5432 20.9275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1929-0.1032 ( 1182 PWs) bands (ev): -8.8158 -8.7770 1.1493 1.4867 1.9074 2.2353 2.4618 2.9480 3.3100 3.7875 4.0190 4.2171 5.4915 5.7276 7.2543 7.7276 7.8724 8.0974 11.8496 11.9961 14.7005 15.0682 17.8375 18.6417 19.6234 20.3382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1929 0.0489 ( 1186 PWs) bands (ev): -8.7914 -8.7567 1.4583 1.6038 1.9799 2.3198 2.7615 2.9706 3.5091 3.7857 4.0380 4.3018 5.3359 5.6702 6.3734 7.0217 7.8839 8.1068 11.6039 11.7496 15.3389 15.8089 17.8284 18.1849 19.6914 20.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1929 0.2010 ( 1183 PWs) bands (ev): -8.7323 -8.7138 1.5040 1.6759 1.9547 2.2183 2.6620 3.1048 3.6467 3.7791 3.9748 4.2018 5.0243 5.1609 6.8243 7.1322 7.9580 8.1320 11.9187 12.1849 14.5447 14.9480 18.5380 19.0566 19.6209 20.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1929 0.3531 ( 1188 PWs) bands (ev): -8.6925 -8.6836 1.4304 1.5344 1.9065 2.0130 2.7064 2.8899 3.7168 3.8073 3.9724 4.0133 5.0809 5.1069 7.2874 7.4037 8.0086 8.0904 12.8125 12.9983 13.5354 13.7114 18.3609 18.8885 20.4611 21.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1929-1.0160 ( 1187 PWs) bands (ev): -8.7316 -8.7045 1.2598 1.4859 1.8730 2.1522 2.4820 3.2003 3.6462 3.7705 3.9048 4.0812 5.0838 5.1273 7.6344 7.6863 7.8431 8.0267 12.0503 12.4338 13.9059 14.3833 18.0191 18.5031 21.1406 22.0184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1929-0.8639 ( 1181 PWs) bands (ev): -8.8139 -8.7769 1.2193 1.4816 1.9782 2.2467 2.4811 3.0551 3.4193 3.8223 4.0903 4.4093 5.1931 5.3899 7.1638 7.4213 7.9041 8.3128 11.3277 11.5842 14.6321 15.1091 18.1386 18.5033 20.4329 21.2381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1929-0.7118 ( 1179 PWs) bands (ev): -8.8698 -8.8359 1.2379 1.3087 2.0389 2.2543 2.4991 2.6823 3.3959 3.7765 4.2087 4.4033 5.5250 5.8440 7.0501 7.3638 7.9274 8.3236 11.2892 11.4317 14.7933 15.2978 17.9633 18.1829 20.4972 20.8409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1929-0.5596 ( 1177 PWs) bands (ev): -8.8619 -8.8432 1.0897 1.1994 1.9138 2.0655 2.3471 2.4759 3.5694 3.7123 4.1739 4.2587 5.5709 5.7096 7.4718 7.6028 8.5772 8.8173 11.6242 11.7517 14.2130 14.6123 17.5893 17.9283 21.4188 21.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1929-0.4075 ( 1177 PWs) bands (ev): -8.8233 -8.8159 1.0186 1.0965 1.7550 1.8672 2.2681 2.3686 3.6239 3.7047 4.1445 4.1927 5.6063 5.7209 7.6309 7.6741 9.1470 9.2319 12.2873 12.4397 13.3722 13.6322 17.7457 17.9498 21.6981 21.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9725 0.0648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3190-0.1543 ( 1185 PWs) bands (ev): -8.7881 -8.7486 1.2035 1.5934 2.0111 2.2452 2.5288 3.1139 3.3917 3.7299 4.0915 4.3231 5.5102 5.7238 7.0312 7.3825 7.6839 7.8988 11.7846 11.9628 14.9465 15.2608 17.0996 17.5996 20.0520 20.5083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3190-0.0022 ( 1183 PWs) bands (ev): -8.7737 -8.7418 1.5623 1.7804 2.1622 2.2935 2.9507 3.1126 3.7297 3.8184 4.0732 4.3615 5.4205 5.6444 6.0635 6.5892 7.6103 7.8661 11.2542 11.3890 15.8692 16.2099 17.4181 17.8348 19.3525 20.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3190 0.1499 ( 1186 PWs) bands (ev): -8.7338 -8.7193 1.6573 1.8935 2.2226 2.2997 2.9271 3.1992 3.6892 3.8874 4.0786 4.3524 5.0395 5.1755 6.2786 6.5002 7.6763 7.8650 11.4701 11.5954 15.5759 15.8647 17.5306 17.9582 19.6470 20.2484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3190 0.3021 ( 1186 PWs) bands (ev): -8.7044 -8.6889 1.5561 1.7101 2.0616 2.2510 2.7433 3.1025 3.7155 3.8458 4.0647 4.1502 5.0046 5.0445 6.8118 7.0269 7.7030 7.8093 12.3264 12.4497 14.5788 14.6821 17.4445 17.8217 20.0682 20.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3190 0.4542 ( 1189 PWs) bands (ev): -8.7347 -8.7029 1.3113 1.5256 2.0002 2.2476 2.5395 3.2269 3.6036 3.8259 4.0331 4.2255 5.0734 5.1304 7.1867 7.3512 7.6383 7.9857 12.2267 12.5035 14.2132 14.5466 17.3609 17.6743 20.4135 21.0601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3190-0.9150 ( 1180 PWs) bands (ev): -8.8159 -8.7785 1.1793 1.5349 2.0592 2.1920 2.5988 3.0838 3.4739 3.9049 4.1831 4.5014 5.2625 5.3962 6.7673 6.9601 8.0212 8.5109 11.1801 11.4476 14.5427 14.9024 17.8943 18.1751 20.6342 21.5425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3190-0.7628 ( 1177 PWs) bands (ev): -8.8853 -8.8550 1.1944 1.4140 2.1225 2.2740 2.6163 2.7840 3.5361 3.9324 4.2955 4.5360 5.5112 5.8241 6.6865 6.9060 7.9713 8.4463 10.7466 10.8936 14.6999 15.0588 18.2831 18.5306 20.4194 21.1368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3190-0.6107 ( 1177 PWs) bands (ev): -8.8872 -8.8735 1.1896 1.2199 2.1368 2.2124 2.4736 2.5853 3.7169 3.7940 4.3039 4.3755 5.5856 5.6907 7.0595 7.1710 8.3070 8.5107 11.0704 11.1250 14.5868 14.9834 17.3515 17.7055 21.5569 21.7208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3190-0.4586 ( 1175 PWs) bands (ev): -8.8409 -8.8278 1.0943 1.1706 1.9297 2.0702 2.3909 2.5134 3.6500 3.7298 4.2165 4.3196 5.6673 5.8333 7.0873 7.1870 8.6801 8.8497 11.8904 11.9754 14.1542 14.5061 16.8055 17.1256 21.5096 21.5638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3190-0.3064 ( 1181 PWs) bands (ev): -8.8022 -8.7703 1.0145 1.3487 1.8292 2.1589 2.3471 2.6672 3.4754 3.7068 4.1492 4.3339 5.6349 5.8664 7.2633 7.4130 8.2003 8.5642 12.4605 12.5106 14.0326 14.2926 16.9288 17.3060 20.4886 20.6683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4451-0.0533 ( 1187 PWs) bands (ev): -8.7546 -8.7268 1.6574 1.8200 2.3079 2.4407 3.0748 3.2059 3.7546 4.0707 4.2330 4.4945 5.2907 5.3202 6.1236 6.3857 7.3394 7.5245 10.8474 11.0150 16.1841 16.4820 16.9737 17.1956 20.0596 20.6048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4451 0.0989 ( 1180 PWs) bands (ev): -8.7334 -8.7252 1.7568 1.9063 2.4793 2.6071 3.0749 3.2754 3.9429 4.0541 4.3258 4.4421 5.0187 5.0418 5.9901 6.0633 7.3890 7.5322 10.7610 10.8255 16.3768 16.5576 17.2408 17.4264 19.8620 20.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4451 0.2510 ( 1180 PWs) bands (ev): -8.7191 -8.6994 1.6636 1.7958 2.2722 2.5295 2.8092 3.1916 3.8516 3.9226 4.3186 4.3978 4.9324 5.0161 6.3654 6.6423 7.3702 7.4693 11.5771 11.6877 15.7225 15.7584 16.9463 17.0725 19.8528 20.1420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4451 0.4031 ( 1184 PWs) bands (ev): -8.7406 -8.7053 1.4299 1.5264 2.1402 2.3537 2.6590 3.0779 3.5929 3.8128 4.3666 4.4995 5.1401 5.2589 6.8423 6.9556 7.2762 7.6575 12.1744 12.2715 14.8846 15.0288 17.1560 17.2512 19.3304 19.6977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4451 0.5553 ( 1179 PWs) bands (ev): -8.8121 -8.7749 1.2094 1.4991 2.1248 2.2452 2.7118 2.9630 3.5293 3.9113 4.3995 4.6019 5.4804 5.6236 6.3911 6.5091 7.8173 8.3403 11.3047 11.5273 14.6486 14.8443 17.8424 18.0208 19.7173 20.4573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4451-0.8139 ( 1174 PWs) bands (ev): -8.8882 -8.8623 1.1811 1.4280 2.1448 2.3920 2.7525 2.8121 3.7181 4.1610 4.3259 4.6393 5.4165 5.6614 6.4951 6.6293 8.0750 8.5137 10.2935 10.4512 14.6567 14.8322 18.4423 18.7420 20.5349 21.4976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4451-0.6618 ( 1180 PWs) bands (ev): -8.9039 -8.8964 1.2196 1.2608 2.3140 2.3746 2.6303 2.6820 3.9631 4.0432 4.4382 4.4996 5.2727 5.4410 7.0314 7.1134 8.0416 8.1862 10.3275 10.3549 14.6752 14.8611 18.0546 18.2296 21.6912 21.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4451-0.5097 ( 1177 PWs) bands (ev): -8.8616 -8.8442 1.1982 1.2242 2.1587 2.2187 2.5785 2.6501 3.7622 3.8280 4.3769 4.4745 5.6966 5.8253 6.6602 6.8008 8.1217 8.4212 11.2416 11.2886 14.6442 14.8742 17.0756 17.2901 21.0698 21.2878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4451-0.3575 ( 1184 PWs) bands (ev): -8.8004 -8.7660 1.1694 1.3245 2.0691 2.2457 2.5242 2.7004 3.5405 3.6922 4.3353 4.4979 5.8332 6.0853 6.6616 6.8628 7.6396 8.1396 12.1794 12.1937 14.7161 14.9622 16.5934 16.8978 19.8703 19.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4451-0.2054 ( 1187 PWs) bands (ev): -8.7658 -8.7270 1.3207 1.6037 2.1767 2.2753 2.6646 3.0663 3.5316 3.6838 4.3058 4.4968 5.5842 5.7849 6.6902 6.9819 7.3521 7.5125 11.7622 11.9204 15.3394 15.5971 16.5948 16.9178 19.7611 19.9596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4376-0.7607 ( 1176 PWs) bands (ev): -8.7303 -8.7303 1.8338 1.8338 2.6758 2.6758 3.2023 3.2023 4.2002 4.2002 4.4782 4.4782 4.8374 4.8374 5.9958 5.9958 7.3133 7.3133 10.4320 10.4320 16.5303 16.5303 17.4168 17.4168 20.6265 20.6265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4376-0.6085 ( 1186 PWs) bands (ev): -8.7360 -8.7126 1.7117 1.7949 2.4548 2.4663 3.0580 3.1590 3.8576 4.0648 4.5147 4.5354 4.9995 5.0733 6.1819 6.4568 7.2180 7.2704 10.9560 11.0999 16.2444 16.3405 16.8897 16.9060 20.1518 20.1533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4376-0.4564 ( 1185 PWs) bands (ev): -8.7503 -8.7129 1.4487 1.5445 2.2182 2.3338 2.8594 2.8712 3.6001 3.7394 4.5216 4.5591 5.4304 5.6367 6.6581 6.9237 6.9687 7.3073 11.9614 12.0152 15.3673 15.4377 16.9108 17.1014 19.1119 19.1460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4376-0.3043 ( 1178 PWs) bands (ev): -8.8053 -8.7693 1.2718 1.3560 2.2087 2.2322 2.7278 2.7463 3.5618 3.7980 4.5415 4.5511 5.8564 6.0303 6.3469 6.4113 7.4194 8.0244 11.7206 11.8367 14.8579 14.9048 17.4883 17.5474 19.2207 19.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4376-0.1521 ( 1174 PWs) bands (ev): -8.8791 -8.8578 1.1929 1.3486 2.1867 2.3809 2.7309 2.7634 3.8188 4.0430 4.5074 4.5800 5.4952 5.5575 6.5623 6.7429 7.8987 8.3254 10.5358 10.6467 14.7302 14.7464 18.0806 18.1895 20.6317 21.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4376-1.5213 ( 1170 PWs) bands (ev): -8.9073 -8.9073 1.2483 1.2483 2.4135 2.4135 2.7125 2.7125 4.1921 4.1921 4.5607 4.5607 5.0510 5.0510 7.2343 7.2343 7.9710 7.9710 9.9350 9.9350 14.7271 14.7271 18.5608 18.5608 21.8542 21.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1956 ev ! total energy = -131.90221998 Ry Harris-Foulkes estimate = -131.90221998 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -17.03808376 Ry hartree contribution = 24.32957224 Ry xc contribution = -39.42016476 Ry ewald contribution = -99.77352097 Ry smearing contrib. (-TS) = -0.00002272 Ry convergence has been achieved in 13 iterations Writing output data file HgO.save init_run : 3.18s CPU 3.57s WALL ( 1 calls) electrons : 144.16s CPU 147.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 3.04s WALL ( 1 calls) potinit : 0.05s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 124.86s CPU 127.18s WALL ( 13 calls) sum_band : 18.67s CPU 19.00s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.08s WALL ( 14 calls) newd : 0.50s CPU 0.51s WALL ( 14 calls) mix_rho : 0.06s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.27s WALL ( 8748 calls) cegterg : 121.69s CPU 124.24s WALL ( 4212 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.17s WALL ( 4212 calls) addusdens : 0.21s CPU 0.21s WALL ( 13 calls) Called by *egterg: h_psi : 84.06s CPU 91.52s WALL ( 16890 calls) s_psi : 3.98s CPU 4.15s WALL ( 16890 calls) g_psi : 0.09s CPU 0.10s WALL ( 12354 calls) cdiaghg : 22.93s CPU 23.12s WALL ( 16566 calls) cegterg:over : 2.90s CPU 2.93s WALL ( 12354 calls) cegterg:upda : 0.79s CPU 0.84s WALL ( 12354 calls) cegterg:last : 0.45s CPU 0.44s WALL ( 4454 calls) Called by h_psi: h_psi:vloc : 79.31s CPU 86.57s WALL ( 16890 calls) h_psi:vnl : 4.73s CPU 4.86s WALL ( 16890 calls) add_vuspsi : 2.26s CPU 2.50s WALL ( 16890 calls) General routines calbec : 3.24s CPU 3.05s WALL ( 21102 calls) fft : 0.16s CPU 0.22s WALL ( 418 calls) ffts : 0.01s CPU 0.03s WALL ( 108 calls) fftw : 89.60s CPU 98.29s WALL ( 1418136 calls) interpolate : 0.05s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 70.53s CPU 81.93s WALL ( 1418662 calls) PWSCF : 2m35.92s CPU 2m42.44s WALL This run was terminated on: 14:28:44 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=